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CAS 1049155-76-1 3-(TERT-BUTOXYCARBONYL(CYCLOPROPYL)AMINO)PROPANOIC ACID molecular structure lightbox
CAS RN: 1049155-76-1

3-(TERT-BUTOXYCARBONYL(CYCLOPROPYL)AMINO)PROPANOIC ACID

  • Product code: SSC-006666
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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 1049155-76-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1049155-76-1 / 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

3-{[(tert-butoxy)carbonyl](cyclopropyl)amino}propanoic acid | MFCD06761709 | 3-([(tert-Butoxy)carbonyl](cyclopropyl)amino)propanoic acid

Standard CAS: 1049155-76-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1049155-76-1
Multi CAS
No
Molecular Formula
C11H19NO4
Molecular Weight
229.270000
Exact Mass
229.131408
SMILES
CC(C)(C)OC(=O)N(CCC(=O)O)C1CC1
InChI
InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12(8-4-5-8)7-6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKey
FQUYVRWUCMVXMR-UHFFFAOYSA-N
Synonyms
3-{[(tert-butoxy)carbonyl](cyclopropyl)amino}propanoic acid MFCD06761709 3-([(tert-Butoxy)carbonyl](cyclopropyl)amino)propanoic acid 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid 3-(((tert-butoxy)carbonyl)(cyclopropyl)amino)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.21
TPSA
66.84

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.2
Consensus LogP
1.57
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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