2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid

C12H15FN2O3 — CID 115181057

IUPAC2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid
SMILESCc1cc(CNC(=O)CC(N)C(=O)O)ccc1F
InChIInChI=1S/C12H15FN2O3/c1-7-4-8(2-3-9(7)13)6-15-11(16)5-10(14)12(17)18/h2-4,10H,5-6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeySONNFDVXRVHOSP-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.55
Rot. Bonds5

About 2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid

2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 115181057) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid
PubChem CID115181057
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid
SMILESCc1cc(CNC(=O)CC(N)C(=O)O)ccc1F
InChIInChI=1S/C12H15FN2O3/c1-7-4-8(2-3-9(7)13)6-15-11(16)5-10(14)12(17)18/h2-4,10H,5-6,14H2,1H3,(H,15,16)(H,17,18)
InChIKeySONNFDVXRVHOSP-UHFFFAOYSA-N
XLogP0.55
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]butanoic acid
CID 115185958
N-[(4-fluoro-3-methylphenyl)methyl]-3-piperidin-4-ylbutanamide
CID 119698471
1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 115192598
2-(1-aminopropan-2-ylsulfanyl)-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 66218348
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoate
CID 110779721
N-[(4-fluoro-3-methylphenyl)methyl]-3-(4-fluorophenyl)propanamide
CID 18129844
N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-3-phenylbutanamide
CID 110024507
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695416
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid
CID 58987527
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid (CID 115181057) is 2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid is Cc1cc(CNC(=O)CC(N)C(=O)O)ccc1F.
What is the InChIKey of 2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is SONNFDVXRVHOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7-4-8(2-3-9(7)13)6-15-11(16)5-10(14)12(17)18/h2-4,10H,5-6,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid?
2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 254.26 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-fluoro-3-methylphenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 115181057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).