(2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid

C13H16N2O6 — CID 119237902

IUPAC(2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)O)ccc1OCC(N)=O
InChIInChI=1S/C13H16N2O6/c1-7(13(18)19)15-12(17)8-3-4-9(10(5-8)20-2)21-6-11(14)16/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyJTHYMRNGSWASKS-ZETCQYMHSA-N
MW296.28 g/mol
LogP-0.24
Rot. Bonds7

About (2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid

(2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid (PubChem CID 119237902) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid
PubChem CID119237902
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name(2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid
SMILESCOc1cc(C(=O)N[C@@H](C)C(=O)O)ccc1OCC(N)=O
InChIInChI=1S/C13H16N2O6/c1-7(13(18)19)15-12(17)8-3-4-9(10(5-8)20-2)21-6-11(14)16/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/t7-/m0/s1
InChIKeyJTHYMRNGSWASKS-ZETCQYMHSA-N
XLogP-0.24
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethoxy-3-methoxybenzoyl)amino]propanoic acid
CID 43092046
(2R)-2-[[3-methoxy-4-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 119369773
4-(2-amino-2-oxoethoxy)-N-[1-(3,4-difluorophenyl)ethyl]-3-methoxybenzamide
CID 134013102
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287
4-(2-amino-2-oxoethoxy)-3-methoxybenzamide
CID 47120011
4-(2-amino-2-oxoethoxy)-N-[(4-chlorophenyl)-phenylmethyl]-3-methoxybenzamide
CID 55414528
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120525982
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283790
2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120523671
2-[[4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoyl]amino]-3-methylbutanoic acid
CID 119169977
4-(2-amino-2-oxoethoxy)-N-(2,2-diphenylethyl)-3-methoxybenzamide
CID 55415145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid (CID 119237902) is (2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid is COc1cc(C(=O)N[C@@H](C)C(=O)O)ccc1OCC(N)=O.
What is the InChIKey of (2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid?
The InChIKey is JTHYMRNGSWASKS-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-7(13(18)19)15-12(17)8-3-4-9(10(5-8)20-2)21-6-11(14)16/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid?
(2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid has a molecular weight of 296.28 g/mol, XLogP of -0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]amino]propanoic acid is sourced from PubChem (CID 119237902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).