(2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid

C17H24N2O6 — CID 120614500

IUPAC(2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(NC(C)=O)c(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C17H24N2O6/c1-5-6-7-12(17(22)23)19-16(21)11-8-13(18-10(2)20)15(25-4)14(9-11)24-3/h8-9,12H,5-7H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-/m0/s1
InChIKeyDYBGRARJTYAIGL-LBPRGKRZSA-N
MW352.39 g/mol
LogP2.04
Rot. Bonds9

About (2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid

(2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid (PubChem CID 120614500) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid
PubChem CID120614500
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name(2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(NC(C)=O)c(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C17H24N2O6/c1-5-6-7-12(17(22)23)19-16(21)11-8-13(18-10(2)20)15(25-4)14(9-11)24-3/h8-9,12H,5-7H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-/m0/s1
InChIKeyDYBGRARJTYAIGL-LBPRGKRZSA-N
XLogP2.04
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 119348890
4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 21402561
2-[(3,5-dimethoxy-4-methylbenzoyl)amino]pentanoic acid
CID 43630471
(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid
CID 107144546
2-[(3-cyclopentyloxy-4-methoxybenzoyl)amino]hexanoic acid
CID 120537921
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
(2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid
CID 120614513
2-[(3,5-dichloro-4-methoxybenzoyl)amino]pentanoic acid
CID 43631004
3-acetamido-N-(2-amino-1-cyclopropylethyl)-4,5-dimethoxybenzamide;hydrochloride
CID 119613286
5-(4-methoxybenzoyl)sulfanyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 21402536
2-[(2,5-dimethoxybenzoyl)amino]hexanoic acid
CID 43387107
3-acetamido-N-(2-amino-1-cyclohexylethyl)-4,5-dimethoxybenzamide
CID 119589329

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid (CID 120614500) is (2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1cc(NC(C)=O)c(OC)c(OC)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid?
The InChIKey is DYBGRARJTYAIGL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-5-6-7-12(17(22)23)19-16(21)11-8-13(18-10(2)20)15(25-4)14(9-11)24-3/h8-9,12H,5-7H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid?
(2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-acetamido-4,5-dimethoxybenzoyl)amino]hexanoic acid is sourced from PubChem (CID 120614500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).