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CAS 110774-03-3 3-Acetyl-N-[(phenylMethoxy)carbonyl]-L-tyrosine Methyl Ester molecular structure lightbox
CAS RN: 110774-03-3

3-Acetyl-N-[(phenylMethoxy)carbonyl]-L-tyrosine Methyl Ester

  • Product code: SSC-011747
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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 110774-03-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

110774-03-3 / methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

3-Acetyl-N-benzyloxycarbonyl-L-tyrosine Methyl Ester | 3-Acetyl-N-Cbz-L-tyrosine Methyl Ester | MFCD28143195

Standard CAS: 110774-03-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110774-03-3
Multi CAS
Yes
Molecular Formula
C20H21NO6
Molecular Weight
371.400000
Exact Mass
371.136887
SMILES
CC(=O)C1=C(C=CC(=C1)C[C@@H](C(=O)OC)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C20H21NO6/c1-13(22)16-10-15(8-9-18(16)23)11-17(19(24)26-2)21-20(25)27-12-14-6-4-3-5-7-14/h3-10,17,23H,11-12H2,1-2H3,(H,21,25)/t17-/m0/s1
InChIKey
MMFVAAWJEMBBJF-KRWDZBQOSA-N
Synonyms
3-Acetyl-N-benzyloxycarbonyl-L-tyrosine Methyl Ester 3-Acetyl-N-Cbz-L-tyrosine Methyl Ester MFCD28143195 3-Acetyl-N-[(phenylmethoxy)carbonyl]-L-tyrosine Methyl Ester methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
97.38
TPSA
101.93

LogP / Solubility

WLOGP
2.61
MLOGP
2.31
XLogP3
3.2
Consensus LogP
2.71
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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