methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate

C15H22N2O3 — CID 103954859

IUPACmethyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)ccc1N
InChIInChI=1S/C15H22N2O3/c1-9(2)7-13(15(19)20-4)17-14(18)11-8-10(3)5-6-12(11)16/h5-6,8-9,13H,7,16H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyOLJQUKYIMMSIKE-ZDUSSCGKSA-N
MW278.35 g/mol
LogP1.89
Rot. Bonds5

About methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate

methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate (PubChem CID 103954859) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate
PubChem CID103954859
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)ccc1N
InChIInChI=1S/C15H22N2O3/c1-9(2)7-13(15(19)20-4)17-14(18)11-8-10(3)5-6-12(11)16/h5-6,8-9,13H,7,16H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyOLJQUKYIMMSIKE-ZDUSSCGKSA-N
XLogP1.89
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115412933
2-amino-N-(4-hydroxypentan-2-yl)-5-methylbenzamide
CID 113375955
methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-4-methylpentanoate
CID 115745150
methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate
CID 103852803
2-amino-5-methyl-N-(2-methylpropyl)benzamide
CID 62074325
2-amino-N-methoxy-5-methylbenzamide
CID 64974828
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 46828992
methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate
CID 102042028
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
CID 1224241

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate (CID 103954859) is methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1cc(C)ccc1N.
What is the InChIKey of methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate?
The InChIKey is OLJQUKYIMMSIKE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)7-13(15(19)20-4)17-14(18)11-8-10(3)5-6-12(11)16/h5-6,8-9,13H,7,16H2,1-4H3,(H,17,18)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate has a molecular weight of 278.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 103954859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).