3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid

C12H13NO5 — CID 171877909

IUPAC3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
SMILESCc1nc2cc(C(O)C(O)CC(=O)O)ccc2o1
InChIInChI=1S/C12H13NO5/c1-6-13-8-4-7(2-3-10(8)18-6)12(17)9(14)5-11(15)16/h2-4,9,12,14,17H,5H2,1H3,(H,15,16)
InChIKeyJIYNFLOFNBSRCU-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.01
Rot. Bonds4

About 3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid

3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid (PubChem CID 171877909) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
PubChem CID171877909
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
SMILESCc1nc2cc(C(O)C(O)CC(=O)O)ccc2o1
InChIInChI=1S/C12H13NO5/c1-6-13-8-4-7(2-3-10(8)18-6)12(17)9(14)5-11(15)16/h2-4,9,12,14,17H,5H2,1H3,(H,15,16)
InChIKeyJIYNFLOFNBSRCU-UHFFFAOYSA-N
XLogP1.01
TPSA103.79 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 ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 116942843
1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820110
4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol
CID 171881491
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile
CID 171870464
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115219748
methylamino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116954712
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
CID 116957401
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115219951
2-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)propan-1-ol
CID 116836117
3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid
CID 116852886

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid (CID 171877909) is 3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid is Cc1nc2cc(C(O)C(O)CC(=O)O)ccc2o1.
What is the InChIKey of 3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid?
The InChIKey is JIYNFLOFNBSRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-6-13-8-4-7(2-3-10(8)18-6)12(17)9(14)5-11(15)16/h2-4,9,12,14,17H,5H2,1H3,(H,15,16).
What are the key properties of 3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid?
3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid is sourced from PubChem (CID 171877909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).