2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid

C12H15NO6 — CID 114006239

IUPAC2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
SMILESCOc1cccc(C(=O)NCCC(O)C(=O)O)c1O
InChIInChI=1S/C12H15NO6/c1-19-9-4-2-3-7(10(9)15)11(16)13-6-5-8(14)12(17)18/h2-4,8,14-15H,5-6H2,1H3,(H,13,16)(H,17,18)
InChIKeyYTVWEYSSEVOBNM-UHFFFAOYSA-N
MW269.25 g/mol
LogP-0.03
Rot. Bonds6

About 2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid

2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid (PubChem CID 114006239) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
PubChem CID114006239
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
SMILESCOc1cccc(C(=O)NCCC(O)C(=O)O)c1O
InChIInChI=1S/C12H15NO6/c1-19-9-4-2-3-7(10(9)15)11(16)13-6-5-8(14)12(17)18/h2-4,8,14-15H,5-6H2,1H3,(H,13,16)(H,17,18)
InChIKeyYTVWEYSSEVOBNM-UHFFFAOYSA-N
XLogP-0.03
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
CID 114006576
3-hydroxy-2-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
CID 24697724
(2S)-4-[(4-amino-2-methoxybenzoyl)amino]-2-hydroxybutanoic acid
CID 107836361
4-[(4-amino-2-methoxybenzoyl)amino]-2-hydroxybutanoic acid
CID 107836071
N-[2-(ethylamino)ethyl]-2-hydroxy-3-methoxybenzamide
CID 62656877
(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid
CID 107834695
2-[(2-hydroxy-3-methoxybenzoyl)amino]ethyl carbamate
CID 83203383
2-hydroxy-3-methoxy-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115670745
2-hydroxy-4-(naphthalene-1-carbonylamino)butanoic acid
CID 107832638
2-hydroxy-N-[2-(methanesulfonamido)ethyl]-3-methoxybenzamide
CID 43420679
4-[(2-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832377
N-(2-ethylbutyl)-2-hydroxy-3-methoxybenzamide
CID 115613558

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid (CID 114006239) is 2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid is COc1cccc(C(=O)NCCC(O)C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid?
The InChIKey is YTVWEYSSEVOBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-19-9-4-2-3-7(10(9)15)11(16)13-6-5-8(14)12(17)18/h2-4,8,14-15H,5-6H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid?
2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid has a molecular weight of 269.25 g/mol, XLogP of -0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid is sourced from PubChem (CID 114006239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).