(2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride

C22H18ClF7N2O7 — CID 158167132

IUPAC(2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)c1ccc(F)c(F)c1)C(=O)O.O=C(C[C@H](NC(=O)C(F)(F)F)C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H8F5NO4.C10H9F2NO3.ClH/c13-6-2-1-5(3-7(6)14)9(19)4-8(10(20)21)18-11(22)12(15,16)17;11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16;/h1-3,8H,4H2,(H,18,22)(H,20,21);1-3,8H,4,13H2,(H,15,16);1H/t2*8-;/m00./s1
InChIKeyFWZDYWVIKYWVOT-QXGOIDDHSA-N
MW590.83 g/mol
LogP3.04
Rot. Bonds9

About (2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride

(2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride (PubChem CID 158167132) has the molecular formula C22H18ClF7N2O7 and a molecular weight of 590.83 g/mol. Its IUPAC name is (2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride
PubChem CID158167132
Molecular FormulaC22H18ClF7N2O7
Molecular Weight590.83 g/mol
Exact Mass590.07
IUPAC Name(2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride
SMILESCl.N[C@@H](CC(=O)c1ccc(F)c(F)c1)C(=O)O.O=C(C[C@H](NC(=O)C(F)(F)F)C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H8F5NO4.C10H9F2NO3.ClH/c13-6-2-1-5(3-7(6)14)9(19)4-8(10(20)21)18-11(22)12(15,16)17;11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16;/h1-3,8H,4H2,(H,18,22)(H,20,21);1-3,8H,4,13H2,(H,15,16);1H/t2*8-;/m00./s1
InChIKeyFWZDYWVIKYWVOT-QXGOIDDHSA-N
XLogP3.04
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.83
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 59018496
2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
CID 131874843
methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 20640802
4-(3,4-difluorophenyl)-2-methoxy-4-oxobutanoic acid
CID 10444483
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
(2R)-2-amino-4-(4-methylsulfanylphenyl)-4-oxobutanoic acid
CID 106702862
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
5-(4-hydroxyphenyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 155195555
(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119364252
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
5-oxo-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390809
4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82322868

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride (CID 158167132) is (2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride is Cl.N[C@@H](CC(=O)c1ccc(F)c(F)c1)C(=O)O.O=C(C[C@H](NC(=O)C(F)(F)F)C(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride?
The InChIKey is FWZDYWVIKYWVOT-QXGOIDDHSA-N. The full InChI is InChI=1S/C12H8F5NO4.C10H9F2NO3.ClH/c13-6-2-1-5(3-7(6)14)9(19)4-8(10(20)21)18-11(22)12(15,16)17;11-6-2-1-5(3-7(6)12)9(14)4-8(13)10(15)16;/h1-3,8H,4H2,(H,18,22)(H,20,21);1-3,8H,4,13H2,(H,15,16);1H/t2*8-;/m00./s1.
What are the key properties of (2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride?
(2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride has a molecular weight of 590.83 g/mol, XLogP of 3.04, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(3,4-difluorophenyl)-4-oxobutanoic acid;(2S)-4-(3,4-difluorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride is sourced from PubChem (CID 158167132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).