(3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate

C13H15ClNO3- — CID 7036025

IUPAC(3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate
SMILESC[C@H](CC(=O)[O-])CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-9(7-13(17)18)6-12(16)15-8-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)/p-1/t9-/m0/s1
InChIKeyZPZANTHYGZCVNT-VIFPVBQESA-M
MW268.72 g/mol
LogP1.12
Rot. Bonds6

About (3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate

(3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate (PubChem CID 7036025) has the molecular formula C13H15ClNO3- and a molecular weight of 268.72 g/mol. Its IUPAC name is (3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Name(3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate
PubChem CID7036025
Molecular FormulaC13H15ClNO3-
Molecular Weight268.72 g/mol
Exact Mass268.07
IUPAC Name(3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate
SMILESC[C@H](CC(=O)[O-])CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO3/c1-9(7-13(17)18)6-12(16)15-8-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)/p-1/t9-/m0/s1
InChIKeyZPZANTHYGZCVNT-VIFPVBQESA-M
XLogP1.12
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-3-phenylbutanamide
CID 110625359
N-[[4-(hydroxymethyl)phenyl]methyl]-3-methylpentanamide
CID 107231413
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]azanium
CID 9335490
(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 83193742
4-amino-N-[(4-hydroxyphenyl)methyl]-3-methylbutanamide
CID 114332207
N-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 18151252
3-amino-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 43208733
3-[(4-chlorophenyl)methylcarbamoylamino]butanoic acid
CID 61192554
(3S)-3-acetamido-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 40939423
5-[(4-methoxycarbonylphenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62964014
3-methyl-5-[[4-(methylcarbamoyl)phenyl]methylamino]-5-oxopentanoic acid
CID 62964546
4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid
CID 879591

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate?
The IUPAC name of (3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate (CID 7036025) is (3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate.
What is the SMILES notation for (3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate?
The canonical SMILES for (3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate is C[C@H](CC(=O)[O-])CC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate?
The InChIKey is ZPZANTHYGZCVNT-VIFPVBQESA-M. The full InChI is InChI=1S/C13H16ClNO3/c1-9(7-13(17)18)6-12(16)15-8-10-2-4-11(14)5-3-10/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)/p-1/t9-/m0/s1.
What are the key properties of (3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate?
(3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate has a molecular weight of 268.72 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(4-chlorophenyl)methylamino]-3-methyl-5-oxopentanoate is sourced from PubChem (CID 7036025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).