4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid

C13H17NO5 — CID 114343317

IUPAC4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cccc(O)c1O
InChIInChI=1S/C13H17NO5/c1-13(2,7-6-10(16)17)14-12(19)8-4-3-5-9(15)11(8)18/h3-5,15,18H,6-7H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyVKWOWMCPVBXPLZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.47
Rot. Bonds5

About 4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid

4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid (PubChem CID 114343317) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid
PubChem CID114343317
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1cccc(O)c1O
InChIInChI=1S/C13H17NO5/c1-13(2,7-6-10(16)17)14-12(19)8-4-3-5-9(15)11(8)18/h3-5,15,18H,6-7H2,1-2H3,(H,14,19)(H,16,17)
InChIKeyVKWOWMCPVBXPLZ-UHFFFAOYSA-N
XLogP1.47
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 62041969
4-[(2-fluoropyridine-3-carbonyl)amino]-4-methylpentanoic acid
CID 114037496
4-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 62044139
4-[(2,6-dimethoxybenzoyl)amino]-4-methylpentanoic acid
CID 62041534
4-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62044588
4-[(3-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 62042184
4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 62041752
3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343241
3-amino-2-hydroxy-N-(2-methylpentan-2-yl)benzamide
CID 113471534
4-methyl-4-(pyridine-4-carbonylamino)pentanoic acid
CID 62043256
4-[(5-chloro-2-iodobenzoyl)amino]-4-methylpentanoic acid
CID 103790574
4-methyl-4-[[3-(sulfamoylmethyl)benzoyl]amino]pentanoic acid
CID 119204515

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid (CID 114343317) is 4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1cccc(O)c1O.
What is the InChIKey of 4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is VKWOWMCPVBXPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,7-6-10(16)17)14-12(19)8-4-3-5-9(15)11(8)18/h3-5,15,18H,6-7H2,1-2H3,(H,14,19)(H,16,17).
What are the key properties of 4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid?
4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydroxybenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 114343317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).