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CAS 119349-11-0 Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3-nitro- molecular structure lightbox
CAS RN: 119349-11-0

Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3-nitro-

  • Product code: SSC-019909
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 119349-11-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

119349-11-0 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoic acid

Boc-3-Nitro-L-Phenylalanine | Boc-L-3-Nitrophenylalanine | MFCD01317033

Standard CAS: 119349-11-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119349-11-0
Multi CAS
No
Molecular Formula
C14H18N2O6
Molecular Weight
310.300000
Exact Mass
310.116486
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-5-4-6-10(7-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKey
OWTGPXDXLMNQKK-NSHDSACASA-N
Synonyms
Boc-3-Nitro-L-Phenylalanine Boc-L-3-Nitrophenylalanine MFCD01317033 (S)-2-((tert-butoxycarbonyl)amino)-3-(3-nitrophenyl)propanoic acid (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
77.59
TPSA
118.77

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
2.3
Consensus LogP
2.1
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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