(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid

C13H17NO6 — CID 107822287

IUPAC(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CCO)C(=O)O)cc1OC
InChIInChI=1S/C13H17NO6/c1-19-10-4-3-8(7-11(10)20-2)12(16)14-9(5-6-15)13(17)18/h3-4,7,9,15H,5-6H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyLHKGGQLJEXFFSL-VIFPVBQESA-N
MW283.28 g/mol
LogP0.27
Rot. Bonds7

About (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid

(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 107822287) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID107822287
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CCO)C(=O)O)cc1OC
InChIInChI=1S/C13H17NO6/c1-19-10-4-3-8(7-11(10)20-2)12(16)14-9(5-6-15)13(17)18/h3-4,7,9,15H,5-6H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyLHKGGQLJEXFFSL-VIFPVBQESA-N
XLogP0.27
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114005012
(2S)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004862
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702980
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
(2R)-4-hydroxy-2-[[2-(2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 107822898
2-[(3-hydroxy-4-methoxybenzoyl)amino]pentanoic acid
CID 79726159
2-[(4-ethoxy-3-methoxybenzoyl)amino]propanoic acid
CID 43092046
(2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid
CID 119237902
2-[(3,4-diethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702074
(2R)-2-[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 119369773

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid (CID 107822287) is (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid is COc1ccc(C(=O)N[C@@H](CCO)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is LHKGGQLJEXFFSL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO6/c1-19-10-4-3-8(7-11(10)20-2)12(16)14-9(5-6-15)13(17)18/h3-4,7,9,15H,5-6H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid?
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 283.28 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).