2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid

C12H14N2O3 — CID 83841395

IUPAC2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid
SMILESCc1ccc2oc(N(C)C(C)C(=O)O)nc2c1
InChIInChI=1S/C12H14N2O3/c1-7-4-5-10-9(6-7)13-12(17-10)14(3)8(2)11(15)16/h4-6,8H,1-3H3,(H,15,16)
InChIKeyJVVWLRIKLVBFDJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.05
Rot. Bonds3

About 2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid

2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid (PubChem CID 83841395) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid
PubChem CID83841395
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid
SMILESCc1ccc2oc(N(C)C(C)C(=O)O)nc2c1
InChIInChI=1S/C12H14N2O3/c1-7-4-5-10-9(6-7)13-12(17-10)14(3)8(2)11(15)16/h4-6,8H,1-3H3,(H,15,16)
InChIKeyJVVWLRIKLVBFDJ-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

N-benzyl-N,5-dimethyl-1,3-benzoxazol-2-amine
CID 53376845
3-amino-2-(5-methyl-1,3-benzoxazol-2-yl)-3-oxopropanoic acid
CID 57017901
2-[methyl-(5-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 62627105
2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid
CID 122048793
N'-methyl-N'-(5-methyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine
CID 83832889
(2R)-2-(N,2,4-trimethylanilino)propanoic acid
CID 124508497
1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 117042052
3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 131333880
(2S)-2-[1,3-benzoxazol-2-yl(methyl)amino]-N-tert-butylpropanamide
CID 99787469
methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
CID 91162561
3-(2,4-dimethylphenyl)-2-(6-methyl-2-oxo-1,4-benzoxazin-3-yl)-3-oxopropanoic acid
CID 90952398

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid?
The IUPAC name of 2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid (CID 83841395) is 2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid?
The canonical SMILES for 2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid is Cc1ccc2oc(N(C)C(C)C(=O)O)nc2c1.
What is the InChIKey of 2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid?
The InChIKey is JVVWLRIKLVBFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-4-5-10-9(6-7)13-12(17-10)14(3)8(2)11(15)16/h4-6,8H,1-3H3,(H,15,16).
What are the key properties of 2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid?
2-[methyl-(5-methyl-1,3-benzoxazol-2-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-(5-methyl-1,3-benzoxazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 83841395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).