3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid

C14H14N2O4 — CID 122099672

IUPAC3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc2nc(C3CC3)oc2c1
InChIInChI=1S/C14H14N2O4/c1-7(14(18)19)12(17)15-9-4-5-10-11(6-9)20-13(16-10)8-2-3-8/h4-8H,2-3H2,1H3,(H,15,17)(H,18,19)
InChIKeyGWLXCALGFMVQSQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.36
Rot. Bonds4

About 3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid

3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 122099672) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID122099672
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1ccc2nc(C3CC3)oc2c1
InChIInChI=1S/C14H14N2O4/c1-7(14(18)19)12(17)15-9-4-5-10-11(6-9)20-13(16-10)8-2-3-8/h4-8H,2-3H2,1H3,(H,15,17)(H,18,19)
InChIKeyGWLXCALGFMVQSQ-UHFFFAOYSA-N
XLogP2.36
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-(methylamino)acetamide
CID 83627413
1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 71860738
3-amino-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)propanamide
CID 83627412
methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate
CID 99634320
1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111926785
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-phenoxypropanamide
CID 86930482
1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea
CID 111859352
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-(methanesulfonamido)propanamide
CID 47924751
(2S,3S)-2-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-methylpentanamide
CID 61178533
1-amino-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119342258
5-amino-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpentanamide
CID 104683893
2-cyclopropyl-N-[(1S)-1-(1,1-dioxothian-4-yl)ethyl]-1,3-benzoxazol-6-amine
CID 164627822

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid (CID 122099672) is 3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1ccc2nc(C3CC3)oc2c1.
What is the InChIKey of 3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is GWLXCALGFMVQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-7(14(18)19)12(17)15-9-4-5-10-11(6-9)20-13(16-10)8-2-3-8/h4-8H,2-3H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid?
3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 274.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122099672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).