(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid

C13H16ClNO5 — CID 107822558

IUPAC(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
SMILESO=C(CCOc1ccccc1Cl)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H16ClNO5/c14-9-3-1-2-4-11(9)20-8-6-12(17)15-10(5-7-16)13(18)19/h1-4,10,16H,5-8H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyZNHNUMNUYPYJKA-JTQLQIEISA-N
MW301.73 g/mol
LogP1.06
Rot. Bonds8

About (2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid

(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid (PubChem CID 107822558) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is (2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
PubChem CID107822558
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
SMILESO=C(CCOc1ccccc1Cl)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H16ClNO5/c14-9-3-1-2-4-11(9)20-8-6-12(17)15-10(5-7-16)13(18)19/h1-4,10,16H,5-8H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyZNHNUMNUYPYJKA-JTQLQIEISA-N
XLogP1.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61242926
2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid
CID 43469356
(2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822360
3-(2-chlorophenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)propanamide
CID 103940851
2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 61242581
2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid
CID 119223409
2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 43353996
(2R)-2-[3-(2-chlorophenoxy)propanoylamino]-3-phenylpropanamide
CID 95158067
3-(4-acetyloxyphenyl)-2-[3-(2-chlorophenoxy)propanoylamino]propanoic acid
CID 108802284
2-[[2-(2-chlorophenoxy)acetyl]amino]pentanoic acid
CID 43630726
(2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107823695
3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676014

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid (CID 107822558) is (2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid is O=C(CCOc1ccccc1Cl)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
The InChIKey is ZNHNUMNUYPYJKA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClNO5/c14-9-3-1-2-4-11(9)20-8-6-12(17)15-10(5-7-16)13(18)19/h1-4,10,16H,5-8H2,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid has a molecular weight of 301.73 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).