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

C13H17NO5 — CID 107728036

IUPAC(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-3-7(2)11(13(18)19)14-12(17)8-4-5-9(15)10(16)6-8/h4-7,11,15-16H,3H2,1-2H3,(H,14,17)(H,18,19)/t7-,11-/m0/s1
InChIKeyZUXLTPFVOHOPHJ-CPCISQLKSA-N
MW267.28 g/mol
LogP1.33
Rot. Bonds5

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

(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid (PubChem CID 107728036) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
PubChem CID107728036
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-3-7(2)11(13(18)19)14-12(17)8-4-5-9(15)10(16)6-8/h4-7,11,15-16H,3H2,1-2H3,(H,14,17)(H,18,19)/t7-,11-/m0/s1
InChIKeyZUXLTPFVOHOPHJ-CPCISQLKSA-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
2-[(3,5-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107702327
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]-3-methylpentanoic acid
CID 113281512
(2S)-2-[(3-amino-4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61174170
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2R,3S)-3-methyl-2-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
CID 51541225
(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid
CID 61174665
2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-methylpentanoic acid
CID 43176189
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
(2S,3S)-3-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoic acid
CID 103850155

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid (CID 107728036) is (2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)c1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is ZUXLTPFVOHOPHJ-CPCISQLKSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-7(2)11(13(18)19)14-12(17)8-4-5-9(15)10(16)6-8/h4-7,11,15-16H,3H2,1-2H3,(H,14,17)(H,18,19)/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-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 (2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 107728036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).