methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate

C13H18N2O3 — CID 61142781

IUPACmethyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cccc(N)c1)C(C)C
InChIInChI=1S/C13H18N2O3/c1-8(2)11(13(17)18-3)15-12(16)9-5-4-6-10(14)7-9/h4-8,11H,14H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyRLYHJSAVZJHFSS-NSHDSACASA-N
MW250.30 g/mol
LogP1.20
Rot. Bonds4

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

methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate (PubChem CID 61142781) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
PubChem CID61142781
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cccc(N)c1)C(C)C
InChIInChI=1S/C13H18N2O3/c1-8(2)11(13(17)18-3)15-12(16)9-5-4-6-10(14)7-9/h4-8,11H,14H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyRLYHJSAVZJHFSS-NSHDSACASA-N
XLogP1.20
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.20
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 3-methyl-2-[(3-propan-2-yloxybenzoyl)amino]butanoate
CID 62919485
methyl 2-[(3-acetamidobenzoyl)amino]-3-methylbutanoate
CID 43405965
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate
CID 162429349
methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
CID 43452003
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
CID 91203599
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate (CID 61142781) is methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1cccc(N)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate?
The InChIKey is RLYHJSAVZJHFSS-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(2)11(13(17)18-3)15-12(16)9-5-4-6-10(14)7-9/h4-8,11H,14H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate has a molecular weight of 250.30 g/mol, XLogP of 1.20, 4 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]-3-methylbutanoate is sourced from PubChem (CID 61142781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).