benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C17H26N2O4 — CID 12968114

IUPACbenzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-12(15(21)19-14(10-20)17(2,3)4)18-16(22)23-11-13-8-6-5-7-9-13/h5-9,12,14,20H,10-11H2,1-4H3,(H,18,22)(H,19,21)/t12-,14+/m0/s1
InChIKeyHRBVAQHLBMQIQV-GXTWGEPZSA-N
MW322.40 g/mol
LogP1.82
Rot. Bonds6

About benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 12968114) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID12968114
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-12(15(21)19-14(10-20)17(2,3)4)18-16(22)23-11-13-8-6-5-7-9-13/h5-9,12,14,20H,10-11H2,1-4H3,(H,18,22)(H,19,21)/t12-,14+/m0/s1
InChIKeyHRBVAQHLBMQIQV-GXTWGEPZSA-N
XLogP1.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
(2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 131732930
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
[(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid
CID 86339972
benzyl N-[(2S)-1-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15514013
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 12968114) is benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HRBVAQHLBMQIQV-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-12(15(21)19-14(10-20)17(2,3)4)18-16(22)23-11-13-8-6-5-7-9-13/h5-9,12,14,20H,10-11H2,1-4H3,(H,18,22)(H,19,21)/t12-,14+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 322.40 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 12968114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).