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CAS 1159501-74-2 (S)-2-((tert-butoxycarbonyl)aMino)-3-(diethoxyphosphoryl)propanoic acid molecular structure lightbox
CAS RN: 1159501-74-2

(S)-2-((tert-butoxycarbonyl)aMino)-3-(diethoxyphosphoryl)propanoic acid

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Batchno.20250810 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1159501-74-2
  • Purity/Analytical Methods: >99.0%
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1159501-74-2 / (2S)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(S)-2-((tert-Butoxycarbonyl)amino)-3-(diethoxyphosphoryl)propanoic acid | MFCD27995527 | (2S)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 1159501-74-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1159501-74-2
Multi CAS
Yes
Molecular Formula
C12H24NO7P
Molecular Weight
325.300000
Exact Mass
325.129039
SMILES
CCOP(=O)(C[C@H](C(=O)O)NC(=O)OC(C)(C)C)OCC
InChI
InChI=1S/C12H24NO7P/c1-6-18-21(17,19-7-2)8-9(10(14)15)13-11(16)20-12(3,4)5/h9H,6-8H2,1-5H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKey
MGSABLKLLXJFRB-SECBINFHSA-N
Synonyms
(S)-2-((tert-Butoxycarbonyl)amino)-3-(diethoxyphosphoryl)propanoic acid MFCD27995527 (2S)-3-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid N-(tert-Butoxycarbonyl)-3-(diethoxyphosphoryl)-D-alanine D-Alanine, 3-(diethoxyphosphinyl)-N-[(1,1-dimethylethoxy)carbonyl]-

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.83
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
76.52
TPSA
111.16

LogP / Solubility

WLOGP
2.23
MLOGP
1.98
XLogP3
0.5
Consensus LogP
1.57
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.59
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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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