3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid

C12H14N2O5 — CID 115122894

IUPAC3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESCn1c(=O)oc2ccc(NCC(O)CC(=O)O)cc21
InChIInChI=1S/C12H14N2O5/c1-14-9-4-7(2-3-10(9)19-12(14)18)13-6-8(15)5-11(16)17/h2-4,8,13,15H,5-6H2,1H3,(H,16,17)
InChIKeyMGLLGEVWSKFROK-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.38
Rot. Bonds5

About 3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid

3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid (PubChem CID 115122894) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid
PubChem CID115122894
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESCn1c(=O)oc2ccc(NCC(O)CC(=O)O)cc21
InChIInChI=1S/C12H14N2O5/c1-14-9-4-7(2-3-10(9)19-12(14)18)13-6-8(15)5-11(16)17/h2-4,8,13,15H,5-6H2,1H3,(H,16,17)
InChIKeyMGLLGEVWSKFROK-UHFFFAOYSA-N
XLogP0.38
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(methoxymethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115258275
3-methyl-5-(3-oxobutylamino)-1,3-benzoxazol-2-one
CID 115235442
3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115122893
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-propan-2-ylurea
CID 23505699
5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115133179
2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115179138
2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115164147
methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoate
CID 115233318
5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115246757
2,2,2-trifluoro-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115190137
6-(2,3-diaminopropylamino)-3-methyl-1,3-benzoxazol-2-one
CID 115119444
3-(methylamino)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 83547008

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid (CID 115122894) is 3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid is Cn1c(=O)oc2ccc(NCC(O)CC(=O)O)cc21.
What is the InChIKey of 3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid?
The InChIKey is MGLLGEVWSKFROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-14-9-4-7(2-3-10(9)19-12(14)18)13-6-8(15)5-11(16)17/h2-4,8,13,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid?
3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 115122894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).