2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid

C12H14N2O3 — CID 83841382

IUPAC2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid
SMILESCc1cccc2c(N(C)C(C)C(=O)O)noc12
InChIInChI=1S/C12H14N2O3/c1-7-5-4-6-9-10(7)17-13-11(9)14(3)8(2)12(15)16/h4-6,8H,1-3H3,(H,15,16)
InChIKeyWJNNLZXGJSAOOL-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.05
Rot. Bonds3

About 2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid

2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid (PubChem CID 83841382) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid
PubChem CID83841382
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid
SMILESCc1cccc2c(N(C)C(C)C(=O)O)noc12
InChIInChI=1S/C12H14N2O3/c1-7-5-4-6-9-10(7)17-13-11(9)14(3)8(2)12(15)16/h4-6,8H,1-3H3,(H,15,16)
InChIKeyWJNNLZXGJSAOOL-UHFFFAOYSA-N
XLogP2.05
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl(propan-2-yl)amino]-1,2-benzoxazole-7-carboxylic acid
CID 83841357
N'-methyl-N'-(7-methyl-1,2-benzoxazol-3-yl)ethane-1,2-diamine
CID 83832881
3-bromo-7-methyl-1,2-benzoxazole
CID 83835183
2-[(8-methoxy-2-methylquinolin-4-yl)-methylamino]propanoic acid
CID 122048748
2-(N,2,4,5-tetramethylanilino)propanoic acid
CID 117041856
(2R)-2-(4-bromo-N-methylanilino)propanoic acid
CID 100519053
(2R)-2-(N,2,4-trimethylanilino)propanoic acid
CID 124508497
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-methylamino]propanoic acid
CID 83834968
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
2-(4-tert-butyl-N,2,6-trimethylanilino)propanoic acid
CID 117041855
2-[methyl-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913207
2-[methyl-[4-(methylamino)quinazolin-2-yl]amino]propanoic acid
CID 122048827

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid?
The IUPAC name of 2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid (CID 83841382) is 2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid?
The canonical SMILES for 2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid is Cc1cccc2c(N(C)C(C)C(=O)O)noc12.
What is the InChIKey of 2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid?
The InChIKey is WJNNLZXGJSAOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-5-4-6-9-10(7)17-13-11(9)14(3)8(2)12(15)16/h4-6,8H,1-3H3,(H,15,16).
What are the key properties of 2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid?
2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(7-methyl-1,2-benzoxazol-3-yl)amino]propanoic acid is sourced from PubChem (CID 83841382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).