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

C11H13N3O4 — CID 115240611

IUPAC2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
SMILESCN(CC(N)C(=O)O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H13N3O4/c1-14(5-7(12)10(15)16)6-2-3-8-9(4-6)18-11(17)13-8/h2-4,7H,5,12H2,1H3,(H,13,17)(H,15,16)
InChIKeyUINFTGHYFMOQQD-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.03
Rot. Bonds4

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

2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid (PubChem CID 115240611) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
PubChem CID115240611
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid
SMILESCN(CC(N)C(=O)O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H13N3O4/c1-14(5-7(12)10(15)16)6-2-3-8-9(4-6)18-11(17)13-8/h2-4,7H,5,12H2,1H3,(H,13,17)(H,15,16)
InChIKeyUINFTGHYFMOQQD-UHFFFAOYSA-N
XLogP-0.03
TPSA112.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2,3-dihydroxypropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115122051
5-[2-aminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115196445
3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoic acid
CID 117042149
5-[2,3-diaminopropyl(methyl)amino]-3H-1,3-benzoxazol-2-one
CID 115119595
6-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-3H-1,3-benzoxazol-2-one
CID 115135265
methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamothioic S-acid
CID 115169877
6-[methyl(propan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 117043939
6-[methyl(3-phenylpropyl)amino]-3H-1,3-benzoxazol-2-one;hydrochloride
CID 14500459
ethyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115257335
6-[(4-hydroxycyclohexyl)-methylamino]-3H-1,3-benzoxazol-2-one
CID 115149457
2-amino-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)acetohydrazide
CID 116848980
6-[2-(cyclopropylamino)ethyl-methylamino]-3H-1,3-benzoxazol-2-one
CID 115206901

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid?
The IUPAC name of 2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid (CID 115240611) is 2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid?
The canonical SMILES for 2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid is CN(CC(N)C(=O)O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid?
The InChIKey is UINFTGHYFMOQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-14(5-7(12)10(15)16)6-2-3-8-9(4-6)18-11(17)13-8/h2-4,7H,5,12H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid?
2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid has a molecular weight of 251.24 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[methyl-(2-oxo-3H-1,3-benzoxazol-6-yl)amino]propanoic acid is sourced from PubChem (CID 115240611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).