(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid

C12H13Cl2NO4 — CID 107821775

IUPAC(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H13Cl2NO4/c13-8-2-1-7(5-9(8)14)6-11(17)15-10(3-4-16)12(18)19/h1-2,5,10,16H,3-4,6H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyPQBSDELAHFQHNV-JTQLQIEISA-N
MW306.14 g/mol
LogP1.49
Rot. Bonds6

About (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107821775) has the molecular formula C12H13Cl2NO4 and a molecular weight of 306.14 g/mol. Its IUPAC name is (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid
PubChem CID107821775
Molecular FormulaC12H13Cl2NO4
Molecular Weight306.14 g/mol
Exact Mass305.02
IUPAC Name(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H13Cl2NO4/c13-8-2-1-7(5-9(8)14)6-11(17)15-10(3-4-16)12(18)19/h1-2,5,10,16H,3-4,6H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyPQBSDELAHFQHNV-JTQLQIEISA-N
XLogP1.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107825228
2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 61242581
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821893
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822994
(2R)-4-hydroxy-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]butanoic acid
CID 107822772
(2R)-4-hydroxy-2-[(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 107823734
2-cyclopropyl-2-[[2-(3,4-dichlorophenyl)acetyl]amino]acetic acid
CID 62697078
2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanediamide
CID 47140929
2-[[2-(4-ethylsulfanylphenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 166317775
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172231

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid (CID 107821775) is (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid is O=C(Cc1ccc(Cl)c(Cl)c1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is PQBSDELAHFQHNV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13Cl2NO4/c13-8-2-1-7(5-9(8)14)6-11(17)15-10(3-4-16)12(18)19/h1-2,5,10,16H,3-4,6H2,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 306.14 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107821775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).