benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate

C18H21N3O3 — CID 67552253

IUPACbenzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate
SMILESCc1ccc(N[C@@H](C)C(=O)NC(=O)OCc2ccccc2)c(N)c1
InChIInChI=1S/C18H21N3O3/c1-12-8-9-16(15(19)10-12)20-13(2)17(22)21-18(23)24-11-14-6-4-3-5-7-14/h3-10,13,20H,11,19H2,1-2H3,(H,21,22,23)/t13-/m0/s1
InChIKeyVMNCWUZIENCXQS-ZDUSSCGKSA-N
MW327.38 g/mol
LogP2.83
Rot. Bonds5

About benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate

benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate (PubChem CID 67552253) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate
PubChem CID67552253
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namebenzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate
SMILESCc1ccc(N[C@@H](C)C(=O)NC(=O)OCc2ccccc2)c(N)c1
InChIInChI=1S/C18H21N3O3/c1-12-8-9-16(15(19)10-12)20-13(2)17(22)21-18(23)24-11-14-6-4-3-5-7-14/h3-10,13,20H,11,19H2,1-2H3,(H,21,22,23)/t13-/m0/s1
InChIKeyVMNCWUZIENCXQS-ZDUSSCGKSA-N
XLogP2.83
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-[1-(2-amino-4-chloroanilino)-1-oxopropan-2-yl]carbamate
CID 59848583
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate
CID 123365033
benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate
CID 67860655
benzyl N-(2-amino-3-hydroxybutanoyl)carbamate
CID 19774489
benzyl N-[(2S)-1-(2-hydroxy-4-methylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 16573616
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209
bis(benzyl N-[(2S)-2-amino-3-hydroxybutanoyl]carbamate);hydrate
CID 70485700
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate (CID 67552253) is benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate is Cc1ccc(N[C@@H](C)C(=O)NC(=O)OCc2ccccc2)c(N)c1.
What is the InChIKey of benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate?
The InChIKey is VMNCWUZIENCXQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-8-9-16(15(19)10-12)20-13(2)17(22)21-18(23)24-11-14-6-4-3-5-7-14/h3-10,13,20H,11,19H2,1-2H3,(H,21,22,23)/t13-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate?
benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate has a molecular weight of 327.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-(2-amino-4-methylanilino)propanoyl]carbamate is sourced from PubChem (CID 67552253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).