benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate

C15H22N2O4 — CID 22868379

IUPACbenzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate
SMILESCC[C@H](C)[C@H](N)C(=O)N(OC)C(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-4-11(2)13(16)14(18)17(20-3)15(19)21-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10,16H2,1-3H3/t11-,13-/m0/s1
InChIKeyHPRUGMGSJUSQJP-AAEUAGOBSA-N
MW294.35 g/mol
LogP2.09
Rot. Bonds6

About benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate

benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate (PubChem CID 22868379) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate
PubChem CID22868379
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namebenzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate
SMILESCC[C@H](C)[C@H](N)C(=O)N(OC)C(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-4-11(2)13(16)14(18)17(20-3)15(19)21-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10,16H2,1-3H3/t11-,13-/m0/s1
InChIKeyHPRUGMGSJUSQJP-AAEUAGOBSA-N
XLogP2.09
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl 3,4-dimethylhexanoate
CID 123356915
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
2-amino-N-benzyl-N-ethyl-3-methylpentanamide;hydrochloride
CID 119674320
2-amino-3-methyl-N-phenylmethoxypentanamide
CID 64974779
benzyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 118284724
methyl (2S)-2-[methoxy(phenylmethoxycarbonyl)amino]butanoate
CID 10731503
(2S,3S)-2-amino-N-benzyl-N-(2-hydroxyethyl)-3-methylpentanamide
CID 61164685
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)pentanamide
CID 61172289
benzyl (2S)-2-amino-3-ethylpentanoate
CID 139415997
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
CID 7215195

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate?
The IUPAC name of benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate (CID 22868379) is benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate?
The canonical SMILES for benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate is CC[C@H](C)[C@H](N)C(=O)N(OC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate?
The InChIKey is HPRUGMGSJUSQJP-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-11(2)13(16)14(18)17(20-3)15(19)21-10-12-8-6-5-7-9-12/h5-9,11,13H,4,10,16H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate?
benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate has a molecular weight of 294.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-methoxycarbamate is sourced from PubChem (CID 22868379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).