benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H25ClN2O3 — CID 55929771

IUPACbenzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O3/c1-14(2)19(24-21(26)27-13-16-7-5-4-6-8-16)20(25)23-15(3)17-9-11-18(22)12-10-17/h4-12,14-15,19H,13H2,1-3H3,(H,23,25)(H,24,26)/t15?,19-/m0/s1
InChIKeyXADZRFCXPAJXPY-FUBQLUNQSA-N
MW388.90 g/mol
LogP4.47
Rot. Bonds7

About benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 55929771) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID55929771
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Namebenzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O3/c1-14(2)19(24-21(26)27-13-16-7-5-4-6-8-16)20(25)23-15(3)17-9-11-18(22)12-10-17/h4-12,14-15,19H,13H2,1-3H3,(H,23,25)(H,24,26)/t15?,19-/m0/s1
InChIKeyXADZRFCXPAJXPY-FUBQLUNQSA-N
XLogP4.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-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

benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101336347
(2S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 81355557
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)
CID 18725857
benzyl N-[(2S)-1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 126005930
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 55929771) is benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)c1ccc(Cl)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XADZRFCXPAJXPY-FUBQLUNQSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-14(2)19(24-21(26)27-13-16-7-5-4-6-8-16)20(25)23-15(3)17-9-11-18(22)12-10-17/h4-12,14-15,19H,13H2,1-3H3,(H,23,25)(H,24,26)/t15?,19-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 388.90 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55929771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).