(2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid

C13H17NO6 — CID 107833549

IUPAC(2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid
SMILESCCOc1cc(C(=O)NC[C@H](O)C(=O)O)ccc1OC
InChIInChI=1S/C13H17NO6/c1-3-20-11-6-8(4-5-10(11)19-2)12(16)14-7-9(15)13(17)18/h4-6,9,15H,3,7H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyHBSKWHXTUQKDFE-VIFPVBQESA-N
MW283.28 g/mol
LogP0.27
Rot. Bonds7

About (2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 107833549) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID107833549
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name(2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid
SMILESCCOc1cc(C(=O)NC[C@H](O)C(=O)O)ccc1OC
InChIInChI=1S/C13H17NO6/c1-3-20-11-6-8(4-5-10(11)19-2)12(16)14-7-9(15)13(17)18/h4-6,9,15H,3,7H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyHBSKWHXTUQKDFE-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

3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66166244
3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 62675508
N-(3,3-difluoro-2-hydroxypropyl)-3-ethoxy-4-methoxybenzamide
CID 103770448
4-ethoxy-N-(2-hydroxypropyl)-3-methoxybenzamide
CID 43391198
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3,4-diethoxybenzamide
CID 90613391
3-ethoxy-4-methoxy-N-(3-methyl-2-phenylbutyl)benzamide
CID 46433040
3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66167441
3-ethoxy-N-(2-ethylhexyl)-4-methoxybenzamide
CID 134016715
3,4-diethoxy-N-(2-methylpropyl)benzamide
CID 918264
(2S)-2-[(3-ethoxy-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137510
3-ethoxy-4-methoxy-N-prop-2-ynylbenzamide
CID 18109976
ethyl 2-[(3-ethoxy-4-methoxybenzoyl)amino]acetate
CID 47257630

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid (CID 107833549) is (2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid is CCOc1cc(C(=O)NC[C@H](O)C(=O)O)ccc1OC.
What is the InChIKey of (2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is HBSKWHXTUQKDFE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO6/c1-3-20-11-6-8(4-5-10(11)19-2)12(16)14-7-9(15)13(17)18/h4-6,9,15H,3,7H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic 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)-3-[(3-ethoxy-4-methoxybenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).