(2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid

C13H13NO6 — CID 11529227

IUPAC(2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid
SMILESO=Cc1ccccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H13NO6/c15-7-8-3-1-2-4-9(8)12(18)14-10(13(19)20)5-6-11(16)17/h1-4,7,10H,5-6H2,(H,14,18)(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyCLLCZMANKXGPAI-JTQLQIEISA-N
MW279.25 g/mol
LogP0.55
Rot. Bonds7

About (2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid

(2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid (PubChem CID 11529227) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is (2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid
PubChem CID11529227
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name(2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid
SMILESO=Cc1ccccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H13NO6/c15-7-8-3-1-2-4-9(8)12(18)14-10(13(19)20)5-6-11(16)17/h1-4,7,10H,5-6H2,(H,14,18)(H,16,17)(H,19,20)/t10-/m0/s1
InChIKeyCLLCZMANKXGPAI-JTQLQIEISA-N
XLogP0.55
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(2-iodobenzoyl)amino]pentanedioic acid
CID 3028418
2-[(2-methoxycarbonylbenzoyl)amino]pentanedioic acid
CID 108785494
dimethyl 2-[(2-formylbenzoyl)amino]pentanedioate;ethane
CID 143020846
(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]pentanedioic acid
CID 82827108
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-2-[[2-(2-chloroethylamino)benzoyl]amino]pentanedioic acid
CID 68522690
2-formyl-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 87984886
2-[(5-oxo-5-phenylpentanoyl)amino]pentanedioic acid
CID 108796206
(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid
CID 175766216
(2R)-2-[(2-hydroxybenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820728
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009
2-[(2,5-dibromobenzoyl)amino]pentanedioic acid
CID 114367907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid (CID 11529227) is (2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid is O=Cc1ccccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid?
The InChIKey is CLLCZMANKXGPAI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13NO6/c15-7-8-3-1-2-4-9(8)12(18)14-10(13(19)20)5-6-11(16)17/h1-4,7,10H,5-6H2,(H,14,18)(H,16,17)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid?
(2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid has a molecular weight of 279.25 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-formylbenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 11529227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).