(2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid

C10H9Cl2NO3 — CID 11437997

IUPAC(2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H9Cl2NO3/c11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16/h1-3,8H,4,13H2,(H,15,16)/t8-/m0/s1
InChIKeyMXBKZYGNMKXYQE-QMMMGPOBSA-N
MW262.09 g/mol
LogP1.98
Rot. Bonds4

About (2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid

(2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid (PubChem CID 11437997) has the molecular formula C10H9Cl2NO3 and a molecular weight of 262.09 g/mol. Its IUPAC name is (2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid
PubChem CID11437997
Molecular FormulaC10H9Cl2NO3
Molecular Weight262.09 g/mol
Exact Mass261.00
IUPAC Name(2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H9Cl2NO3/c11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16/h1-3,8H,4,13H2,(H,15,16)/t8-/m0/s1
InChIKeyMXBKZYGNMKXYQE-QMMMGPOBSA-N
XLogP1.98
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid (CID 11437997) is (2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid is N[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid?
The InChIKey is MXBKZYGNMKXYQE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9Cl2NO3/c11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16/h1-3,8H,4,13H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid?
(2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid has a molecular weight of 262.09 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(3,4-dichlorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 11437997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).