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

C20H24N2O4 — CID 16573616

IUPACbenzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c(O)c1
InChIInChI=1S/C20H24N2O4/c1-13(2)18(19(24)21-16-10-9-14(3)11-17(16)23)22-20(25)26-12-15-7-5-4-6-8-15/h4-11,13,18,23H,12H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyKWPFYRUBQMBZNX-SFHVURJKSA-N
MW356.42 g/mol
LogP3.59
Rot. Bonds6

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

benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 16573616) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID16573616
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namebenzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c(O)c1
InChIInChI=1S/C20H24N2O4/c1-13(2)18(19(24)21-16-10-9-14(3)11-17(16)23)22-20(25)26-12-15-7-5-4-6-8-15/h4-11,13,18,23H,12H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyKWPFYRUBQMBZNX-SFHVURJKSA-N
XLogP3.59
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-(2-chloro-4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 86857939
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-1-(5-chloro-2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 126005930
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
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)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 16573616) is benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate is Cc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c(O)c1.
What is the InChIKey of benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KWPFYRUBQMBZNX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13(2)18(19(24)21-16-10-9-14(3)11-17(16)23)22-20(25)26-12-15-7-5-4-6-8-15/h4-11,13,18,23H,12H2,1-3H3,(H,21,24)(H,22,25)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 356.42 g/mol, XLogP of 3.59, 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-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 16573616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).