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

C14H19NO5 — CID 107144546

IUPAC(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(OC)c(O)c1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-3-4-5-10(14(18)19)15-13(17)9-6-7-12(20-2)11(16)8-9/h6-8,10,16H,3-5H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyAKTDAMGDSJVZFO-JTQLQIEISA-N
MW281.31 g/mol
LogP1.77
Rot. Bonds7

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

(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid (PubChem CID 107144546) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid
PubChem CID107144546
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccc(OC)c(O)c1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-3-4-5-10(14(18)19)15-13(17)9-6-7-12(20-2)11(16)8-9/h6-8,10,16H,3-5H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyAKTDAMGDSJVZFO-JTQLQIEISA-N
XLogP1.77
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-hydroxy-4-methoxybenzoyl)amino]pentanoic acid
CID 79726159
2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]hexanoic acid
CID 120537921
N-hexan-3-yl-3-hydroxy-4-methoxybenzamide
CID 79672456
2-[(2,5-dimethoxybenzoyl)amino]hexanoic acid
CID 43387107
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
(2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid
CID 120614513
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
CID 81085672
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287
2-[(3-hydroxy-4-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076917
2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702980
N-ethyl-3-hydroxy-4-methoxybenzamide
CID 79600193

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid (CID 107144546) is (2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1ccc(OC)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid?
The InChIKey is AKTDAMGDSJVZFO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19NO5/c1-3-4-5-10(14(18)19)15-13(17)9-6-7-12(20-2)11(16)8-9/h6-8,10,16H,3-5H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid?
(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid is sourced from PubChem (CID 107144546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).