3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid

C12H14N2O4 — CID 117042149

IUPAC3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid
SMILESCC(CC(=O)O)N(C)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14N2O4/c1-7(5-11(15)16)14(2)8-3-4-9-10(6-8)18-12(17)13-9/h3-4,6-7H,5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyFZWGPCUTYDBCAX-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.42
Rot. Bonds4

About 3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid

3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid (PubChem CID 117042149) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid
PubChem CID117042149
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid
SMILESCC(CC(=O)O)N(C)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H14N2O4/c1-7(5-11(15)16)14(2)8-3-4-9-10(6-8)18-12(17)13-9/h3-4,6-7H,5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyFZWGPCUTYDBCAX-UHFFFAOYSA-N
XLogP1.42
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[methyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 117043939
2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115240611
methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid
CID 115169877
6-[2,3-dihydroxypropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115122051
3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 171877904
2-[[2-chloro-2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]-methylamino]acetic acid
CID 82214972
6-[(4-hydroxycyclohexyl)-methylamino]-3H-1,3-benzoxazol-2-one
CID 115149457
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one
CID 115135265
3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 82348543
3-(N-methylanilino)butanoic acid
CID 72755664
3-(4-bromo-N-methylanilino)butanoic acid
CID 82123920

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid?
The IUPAC name of 3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid (CID 117042149) is 3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid.
What is the SMILES notation for 3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid?
The canonical SMILES for 3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid is CC(CC(=O)O)N(C)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid?
The InChIKey is FZWGPCUTYDBCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7(5-11(15)16)14(2)8-3-4-9-10(6-8)18-12(17)13-9/h3-4,6-7H,5H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid?
3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid is sourced from PubChem (CID 117042149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).