(4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid

C12H14F2N2O3 — CID 67332594

IUPAC(4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2N2O3/c13-8-2-1-7(5-9(8)14)6-16-10(12(15)19)3-4-11(17)18/h1-2,5,10,16H,3-4,6H2,(H2,15,19)(H,17,18)/t10-/m0/s1
InChIKeyWPPVXQWQOAVFRK-JTQLQIEISA-N
MW272.25 g/mol
LogP0.77
Rot. Bonds7

About (4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid

(4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid (PubChem CID 67332594) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is (4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid
PubChem CID67332594
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name(4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2N2O3/c13-8-2-1-7(5-9(8)14)6-16-10(12(15)19)3-4-11(17)18/h1-2,5,10,16H,3-4,6H2,(H2,15,19)(H,17,18)/t10-/m0/s1
InChIKeyWPPVXQWQOAVFRK-JTQLQIEISA-N
XLogP0.77
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-5-amino-4-[(3,4-dimethylphenyl)methylamino]-5-oxopentanoic acid
CID 67333166
(4S)-5-amino-4-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67334155
(4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid
CID 142694079
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
(4S)-5-amino-4-[2-(3-chlorophenyl)ethylamino]-5-oxopentanoic acid
CID 67332840
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145
methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate
CID 79391756
4-[(4-fluoro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120511962
(4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67333483
2-(benzylamino)-5,5,5-trifluoropentanamide
CID 67121979
2-[(3,4-difluorophenyl)methylamino]-N-methylpropanamide
CID 61057983
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid (CID 67332594) is (4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NCc1ccc(F)c(F)c1.
What is the InChIKey of (4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid?
The InChIKey is WPPVXQWQOAVFRK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14F2N2O3/c13-8-2-1-7(5-9(8)14)6-16-10(12(15)19)3-4-11(17)18/h1-2,5,10,16H,3-4,6H2,(H2,15,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid?
(4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid has a molecular weight of 272.25 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[(3,4-difluorophenyl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 67332594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).