5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid

C15H20ClNO3 — CID 81355516

IUPAC5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESC[C@H](NC(=O)CC(C)(C)CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-10(11-4-6-12(16)7-5-11)17-13(18)8-15(2,3)9-14(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyZKPYTJCAEYSAQJ-JTQLQIEISA-N
MW297.78 g/mol
LogP3.41
Rot. Bonds6

About 5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 81355516) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID81355516
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESC[C@H](NC(=O)CC(C)(C)CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-10(11-4-6-12(16)7-5-11)17-13(18)8-15(2,3)9-14(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyZKPYTJCAEYSAQJ-JTQLQIEISA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81353966
5-[1-(4-chlorophenyl)propylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62933020
5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62932844
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407118
5-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81369534
5-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81372143
N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
CID 18072303
2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 61058990
3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid
CID 81373369

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 81355516) is 5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid is C[C@H](NC(=O)CC(C)(C)CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is ZKPYTJCAEYSAQJ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10(11-4-6-12(16)7-5-11)17-13(18)8-15(2,3)9-14(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of 5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 297.78 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 81355516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).