methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate

C14H20N2O3 — CID 59948585

IUPACmethyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cccc(N)c1
InChIInChI=1S/C14H20N2O3/c1-9(2)7-12(14(18)19-3)16-13(17)10-5-4-6-11(15)8-10/h4-6,8-9,12H,7,15H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyIASFORMTUJALSV-LBPRGKRZSA-N
MW264.32 g/mol
LogP1.59
Rot. Bonds5

About methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate

methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate (PubChem CID 59948585) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
PubChem CID59948585
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cccc(N)c1
InChIInChI=1S/C14H20N2O3/c1-9(2)7-12(14(18)19-3)16-13(17)10-5-4-6-11(15)8-10/h4-6,8-9,12H,7,15H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKeyIASFORMTUJALSV-LBPRGKRZSA-N
XLogP1.59
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.59
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

methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
3-amino-N-[(3S)-5-methyl-2-oxohexan-3-yl]benzamide
CID 163583328
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
CID 91203599
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
methyl 2-[[3-(aminomethyl)benzoyl]amino]-4-methylpentanoate
CID 82546362
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-cyclohexylpropanoate
CID 91059874
methyl 4-methyl-2-(quinoline-6-carbonylamino)pentanoate
CID 68954177
3-amino-N-(3-methyl-1-phenylbutyl)benzamide;hydrochloride
CID 119689331
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate (CID 59948585) is methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1cccc(N)c1.
What is the InChIKey of methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate?
The InChIKey is IASFORMTUJALSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)7-12(14(18)19-3)16-13(17)10-5-4-6-11(15)8-10/h4-6,8-9,12H,7,15H2,1-3H3,(H,16,17)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate has a molecular weight of 264.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 59948585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).