4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid

C13H15ClN2O5 — CID 108802876

IUPAC4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H15ClN2O5/c14-8-1-3-9(4-2-8)21-6-5-12(18)16-10(13(19)20)7-11(15)17/h1-4,10H,5-7H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyDBJBUTVPAGWXGG-UHFFFAOYSA-N
MW314.72 g/mol
LogP0.55
Rot. Bonds8

About 4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid

4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid (PubChem CID 108802876) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.72 g/mol. Its IUPAC name is 4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid
PubChem CID108802876
Molecular FormulaC13H15ClN2O5
Molecular Weight314.72 g/mol
Exact Mass314.07
IUPAC Name4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)CCOc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H15ClN2O5/c14-8-1-3-9(4-2-8)21-6-5-12(18)16-10(13(19)20)7-11(15)17/h1-4,10H,5-7H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyDBJBUTVPAGWXGG-UHFFFAOYSA-N
XLogP0.55
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-acetyloxyphenyl)-2-[3-(4-chlorophenoxy)propanoylamino]propanoic acid
CID 108802907
5-amino-2-[3-(4-methylphenoxy)propanoylamino]-5-oxopentanoic acid
CID 108789938
(2S)-4-amino-2-[[2-(2,4-dichlorophenyl)acetyl]amino]-4-oxobutanoic acid
CID 61142148
(2S)-4-amino-2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 61141581
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
(2R)-4-amino-2-[[2-(4-ethylphenoxy)acetyl]amino]-4-oxobutanoic acid
CID 107821449
2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 61242581
4-amino-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-oxobutanoic acid
CID 43240166
2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084815
(2R)-4-amino-2-[(4-chloro-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821307
2-[3-(4-chlorophenoxy)propanoylamino]acetic acid
CID 82042352

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid (CID 108802876) is 4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)CCOc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid?
The InChIKey is DBJBUTVPAGWXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c14-8-1-3-9(4-2-8)21-6-5-12(18)16-10(13(19)20)7-11(15)17/h1-4,10H,5-7H2,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid?
4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid has a molecular weight of 314.72 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(4-chlorophenoxy)propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 108802876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).