(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid

C13H15NO7 — CID 107820519

IUPAC(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C13H15NO7/c1-21-11(17)5-4-9(13(19)20)14-12(18)8-3-2-7(15)6-10(8)16/h2-3,6,9,15-16H,4-5H2,1H3,(H,14,18)(H,19,20)/t9-/m1/s1
InChIKeyQSANCKBFGHCMDO-SECBINFHSA-N
MW297.26 g/mol
LogP0.23
Rot. Bonds6

About (2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid

(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 107820519) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is (2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID107820519
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)O
InChIInChI=1S/C13H15NO7/c1-21-11(17)5-4-9(13(19)20)14-12(18)8-3-2-7(15)6-10(8)16/h2-3,6,9,15-16H,4-5H2,1H3,(H,14,18)(H,19,20)/t9-/m1/s1
InChIKeyQSANCKBFGHCMDO-SECBINFHSA-N
XLogP0.23
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820252
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63303631
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106500403
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822
2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780716
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
2-[(2,4-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780270
5-methoxy-2-[(2-methylfuran-3-carbonyl)amino]-5-oxopentanoic acid
CID 82786310
4-hydroxy-2-[(2-hydroxy-4-methoxybenzoyl)amino]butanoic acid
CID 61243996
(2R)-2-[(2,5-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820629

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid (CID 107820519) is (2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@@H](NC(=O)c1ccc(O)cc1O)C(=O)O.
What is the InChIKey of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is QSANCKBFGHCMDO-SECBINFHSA-N. The full InChI is InChI=1S/C13H15NO7/c1-21-11(17)5-4-9(13(19)20)14-12(18)8-3-2-7(15)6-10(8)16/h2-3,6,9,15-16H,4-5H2,1H3,(H,14,18)(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 297.26 g/mol, XLogP of 0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107820519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).