2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid

C13H15NO6 — CID 87518319

IUPAC2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)C(=O)N(O)c1ccccc1
InChIInChI=1S/C13H15NO6/c1-13(12(18)19,8-7-10(15)16)11(17)14(20)9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H,15,16)(H,18,19)
InChIKeyGHZMDHOLDOCSME-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.36
Rot. Bonds6

About 2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid

2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid (PubChem CID 87518319) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid.

Molecular Properties

Compound Name2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid
PubChem CID87518319
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)C(=O)N(O)c1ccccc1
InChIInChI=1S/C13H15NO6/c1-13(12(18)19,8-7-10(15)16)11(17)14(20)9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H,15,16)(H,18,19)
InChIKeyGHZMDHOLDOCSME-UHFFFAOYSA-N
XLogP1.36
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
5-anilino-4,4-dimethyl-5-oxopentanoic acid
CID 826118
3-(N-(3-amino-2,2-dimethylpropanoyl)anilino)propanoic acid
CID 115426559
3-[N-[2-[(2-methylpropan-2-yl)oxy]ethyl]anilino]propanoic acid
CID 112590567
(2R)-2-hydroxy-2-(N-hydroxyanilino)propanoic acid
CID 54323514
N-hydroxy-N-phenylpentanamide
CID 13199036
4-(N-(2-amino-2-cyclopropylpropanoyl)anilino)butanoic acid
CID 61159538
4-(N-ethylanilino)butanoic acid
CID 11390560
(2R)-2,3-dihydroxy-2-(N-hydroxyanilino)propanoic acid
CID 54393862
3-[(2-hydroxy-2-phenylpropyl)-methylamino]propanoic acid
CID 62373211
N-ethyl-2,2-dimethyl-N-phenylpropanamide
CID 4127582
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid?
The IUPAC name of 2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid (CID 87518319) is 2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid.
What is the SMILES notation for 2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid?
The canonical SMILES for 2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid is CC(CCC(=O)O)(C(=O)O)C(=O)N(O)c1ccccc1.
What is the InChIKey of 2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid?
The InChIKey is GHZMDHOLDOCSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-13(12(18)19,8-7-10(15)16)11(17)14(20)9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid?
2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid has a molecular weight of 281.26 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(phenyl)carbamoyl]-2-methylpentanedioic acid is sourced from PubChem (CID 87518319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).