3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid

C16H23NO7 — CID 16773565

IUPAC3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid
SMILESCCOc1cc(C(=O)NC(CO)C(=O)O)cc(OCC)c1OCC
InChIInChI=1S/C16H23NO7/c1-4-22-12-7-10(15(19)17-11(9-18)16(20)21)8-13(23-5-2)14(12)24-6-3/h7-8,11,18H,4-6,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeySZJQGODCBQKZAY-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.06
Rot. Bonds10

About 3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid

3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid (PubChem CID 16773565) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid
PubChem CID16773565
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Name3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid
SMILESCCOc1cc(C(=O)NC(CO)C(=O)O)cc(OCC)c1OCC
InChIInChI=1S/C16H23NO7/c1-4-22-12-7-10(15(19)17-11(9-18)16(20)21)8-13(23-5-2)14(12)24-6-3/h7-8,11,18H,4-6,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeySZJQGODCBQKZAY-UHFFFAOYSA-N
XLogP1.06
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-butan-2-yl]-3,4,5-triethoxybenzamide
CID 876684
(2R)-2-[(3-chloro-4,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 80748225
2-[(3,5-dibromobenzoyl)amino]-3-hydroxypropanoic acid
CID 107971162
(2R)-2-[(3,4-diethoxybenzoyl)amino]-4-methylpentanoic acid
CID 119364336
N-(2-amino-2-oxo-1-phenylethyl)-3,4,5-triethoxybenzamide
CID 51308652
(E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid
CID 120693130
2-[(3,4-diethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702074
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4,5-triethoxybenzamide
CID 7944603
methyl 3-phenyl-3-[(3,4,5-triethoxybenzoyl)amino]propanoate
CID 46483385
3,4,5-triethoxy-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 7288794
3,4,5-triethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 7696716
(2S)-3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]propanoic acid
CID 61152053

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid (CID 16773565) is 3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid is CCOc1cc(C(=O)NC(CO)C(=O)O)cc(OCC)c1OCC.
What is the InChIKey of 3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid?
The InChIKey is SZJQGODCBQKZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7/c1-4-22-12-7-10(15(19)17-11(9-18)16(20)21)8-13(23-5-2)14(12)24-6-3/h7-8,11,18H,4-6,9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid?
3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid has a molecular weight of 341.36 g/mol, XLogP of 1.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(3,4,5-triethoxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 16773565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).