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

C11H13NO5 — CID 107728136

IUPAC(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H13NO5/c1-2-7(11(16)17)12-10(15)6-3-4-8(13)9(14)5-6/h3-5,7,13-14H,2H2,1H3,(H,12,15)(H,16,17)/t7-/m1/s1
InChIKeyMBSVAHFPLLRWNL-SSDOTTSWSA-N
MW239.23 g/mol
LogP0.69
Rot. Bonds4

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

(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid (PubChem CID 107728136) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is (2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
PubChem CID107728136
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H13NO5/c1-2-7(11(16)17)12-10(15)6-3-4-8(13)9(14)5-6/h3-5,7,13-14H,2H2,1H3,(H,12,15)(H,16,17)/t7-/m1/s1
InChIKeyMBSVAHFPLLRWNL-SSDOTTSWSA-N
XLogP0.69
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.69
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

(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
(2R)-2-[(6-bromonaphthalene-2-carbonyl)amino]butanoic acid
CID 115353671
2-[(2-chloropyridine-4-carbonyl)amino]butanoic acid
CID 45122335
2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 43387436
(2R)-2-[(3-chloro-4-hydroxybenzoyl)amino]pentanoic acid
CID 107563234
2-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 107674632
(2R)-2-[(2-bromopyridine-4-carbonyl)amino]butanoic acid
CID 103804471
2-(isoquinoline-6-carbonylamino)butanoic acid
CID 110485108
2-[(3-hydroxy-4-methoxybenzoyl)amino]pentanoic acid
CID 79726159

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid?
The IUPAC name of (2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid (CID 107728136) is (2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid.
What is the SMILES notation for (2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid?
The canonical SMILES for (2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid is CC[C@@H](NC(=O)c1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid?
The InChIKey is MBSVAHFPLLRWNL-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13NO5/c1-2-7(11(16)17)12-10(15)6-3-4-8(13)9(14)5-6/h3-5,7,13-14H,2H2,1H3,(H,12,15)(H,16,17)/t7-/m1/s1.
What are the key properties of (2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid?
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 107728136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).