2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid

C13H17NO5 — CID 23191955

IUPAC2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1cc(O)ccc1O)C(=O)O
InChIInChI=1S/C13H17NO5/c1-7(2)5-10(13(18)19)14-12(17)9-6-8(15)3-4-11(9)16/h3-4,6-7,10,15-16H,5H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyNPESBPYXBULNOC-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.33
Rot. Bonds5

About 2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid

2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid (PubChem CID 23191955) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid
PubChem CID23191955
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1cc(O)ccc1O)C(=O)O
InChIInChI=1S/C13H17NO5/c1-7(2)5-10(13(18)19)14-12(17)9-6-8(15)3-4-11(9)16/h3-4,6-7,10,15-16H,5H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyNPESBPYXBULNOC-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185166
5-amino-2-[(2,5-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107721564
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-methylpentanoic acid
CID 43185164
2-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 107674632
(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 91416190
2,5-dihydroxy-N-(3-oxobutan-2-yl)benzamide
CID 107722174
(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 46930259
(2R)-2-[(2,5-dibromobenzoyl)amino]-4-methylpentanoic acid
CID 104916277
(2S)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 115412933
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 103804241
(2R)-2-[(5-amino-2-bromobenzoyl)amino]-4-methylpentanoic acid
CID 115297303
(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid
CID 119361057

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid (CID 23191955) is 2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)c1cc(O)ccc1O)C(=O)O.
What is the InChIKey of 2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is NPESBPYXBULNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-7(2)5-10(13(18)19)14-12(17)9-6-8(15)3-4-11(9)16/h3-4,6-7,10,15-16H,5H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid?
2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 23191955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).