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CAS 80312-69-2 (S)-tert-Butyl(1-amino-3-hydroxy-1-oxopropan-2-yl)carbamate molecular structure lightbox
CAS RN: 80312-69-2

(S)-tert-Butyl(1-amino-3-hydroxy-1-oxopropan-2-yl)carbamate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250105 1g / 5g / 10g Confirm by inquiry Shanghai 3-5 business days Inquiry
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80312-69-2 / tert-butyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl n-[(1s)-1-carbamoyl-2-hydroxyethyl]carbamate | tert-butylN-[(1S)-1-carbamoyl-2-hydroxyethyl]carbamate | SCHEMBL2994865

Standard CAS: 80312-69-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80312-69-2
Multi CAS
No
Molecular Formula
C8H16N2O4
Molecular Weight
204.220000
Exact Mass
204.111007
SMILES
CC(C)(C)OC(=O)NC(CO)C(=O)N
InChI
InChI=1S/C8H16N2O4/c1-8(2,3)14-7(13)10-5(4-11)6(9)12/h5,11H,4H2,1-3H3,(H2,9,12)(H,10,13)/t5-/m0/s1
InChIKey
PXCFTDPQUDVHDK-YFKPBYRVSA-N
Synonyms
tert-butyl n-[(1s)-1-carbamoyl-2-hydroxyethyl]carbamate tert-butylN-[(1S)-1-carbamoyl-2-hydroxyethyl]carbamate SCHEMBL2994865 PXCFTDPQUDVHDK-YFKPBYRVSA-N G55760

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
49.44
TPSA
101.65

LogP / Solubility

WLOGP
-0.64
MLOGP
-0.57
XLogP3
-0.5
Consensus LogP
-0.57
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.77
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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