2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid

C13H14ClNO6 — CID 106500403

IUPAC2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1cc(O)ccc1Cl)C(=O)O
InChIInChI=1S/C13H14ClNO6/c1-21-11(17)5-4-10(13(19)20)15-12(18)8-6-7(16)2-3-9(8)14/h2-3,6,10,16H,4-5H2,1H3,(H,15,18)(H,19,20)
InChIKeyODAQPHSWBGKVEE-UHFFFAOYSA-N
MW315.71 g/mol
LogP1.18
Rot. Bonds6

About 2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid

2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 106500403) has the molecular formula C13H14ClNO6 and a molecular weight of 315.71 g/mol. Its IUPAC name is 2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
PubChem CID106500403
Molecular FormulaC13H14ClNO6
Molecular Weight315.71 g/mol
Exact Mass315.05
IUPAC Name2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)c1cc(O)ccc1Cl)C(=O)O
InChIInChI=1S/C13H14ClNO6/c1-21-11(17)5-4-10(13(19)20)15-12(18)8-6-7(16)2-3-9(8)14/h2-3,6,10,16H,4-5H2,1H3,(H,15,18)(H,19,20)
InChIKeyODAQPHSWBGKVEE-UHFFFAOYSA-N
XLogP1.18
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2,4-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820519
(2S)-5-amino-2-[(2-chloro-5-hydroxybenzoyl)amino]-5-oxopentanoic acid
CID 106500238
(2S)-2-[(2-fluoro-4-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820252
2-[(2,4-dichlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780716
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]hexanoic acid
CID 107144107
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
2-[(2-chlorofuran-3-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 106683604
5-methoxy-2-[(2-methylfuran-3-carbonyl)amino]-5-oxopentanoic acid
CID 82786310
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
(2R)-2-[(3-bromo-4-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107998150
2-[(3,5-dihydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107702824
(2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107820376

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid (CID 106500403) is 2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NC(=O)c1cc(O)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is ODAQPHSWBGKVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO6/c1-21-11(17)5-4-10(13(19)20)15-12(18)8-6-7(16)2-3-9(8)14/h2-3,6,10,16H,4-5H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid?
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 315.71 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 106500403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).