(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid

C12H13NO7 — CID 63303631

IUPAC(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C12H13NO7/c1-20-10(16)5-8(12(18)19)13-11(17)7-3-2-6(14)4-9(7)15/h2-4,8,14-15H,5H2,1H3,(H,13,17)(H,18,19)/t8-/m0/s1
InChIKeyJGGNWDIJUQPHDR-QMMMGPOBSA-N
MW283.24 g/mol
LogP-0.16
Rot. Bonds5

About (2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63303631) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is (2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63303631
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Name(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C12H13NO7/c1-20-10(16)5-8(12(18)19)13-11(17)7-3-2-6(14)4-9(7)15/h2-4,8,14-15H,5H2,1H3,(H,13,17)(H,18,19)/t8-/m0/s1
InChIKeyJGGNWDIJUQPHDR-QMMMGPOBSA-N
XLogP-0.16
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820519
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820252
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 61174647
4-hydroxy-2-[(2-hydroxy-4-methoxybenzoyl)amino]butanoic acid
CID 61243996
(2S)-4-methoxy-4-oxo-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid
CID 114038684
(2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81110663
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106500403
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3-methylbutanoic acid
CID 30117592
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
methyl 3-[(2,5-dihydroxybenzoyl)amino]butanoate
CID 113347091

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid (CID 63303631) is (2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)c1ccc(O)cc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is JGGNWDIJUQPHDR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13NO7/c1-20-10(16)5-8(12(18)19)13-11(17)7-3-2-6(14)4-9(7)15/h2-4,8,14-15H,5H2,1H3,(H,13,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 283.24 g/mol, XLogP of -0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63303631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).