5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid

C17H25NO3 — CID 59855513

IUPAC5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)CC(=O)NC(C)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-12(2)9-14(11-17(20)21)10-16(19)18-13(3)15-7-5-4-6-8-15/h4-8,12-14H,9-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyMNEMQQWDPAVARE-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.39
Rot. Bonds8

About 5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid

5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid (PubChem CID 59855513) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid
PubChem CID59855513
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)CC(=O)NC(C)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-12(2)9-14(11-17(20)21)10-16(19)18-13(3)15-7-5-4-6-8-15/h4-8,12-14H,9-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyMNEMQQWDPAVARE-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546
(3R)-3-(hydroxymethyl)-N-[(1S)-1-phenylethyl]hexanamide
CID 154648376
3-(dimethoxymethyl)-5-methyl-N-(1-phenylethyl)hexanamide
CID 74975410
(3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide
CID 2412800
(2R)-2-methyl-N,N'-bis[(1R)-1-phenylethyl]butanediamide
CID 42563153
(3S)-5-methyl-3-[2-oxo-2-(2-phenylethylamino)ethyl]hexanoic acid
CID 126509470
(3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide
CID 81355844
2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid
CID 67359772
N-(1-phenylethyl)-3-trimethylsilylbutanamide
CID 101207602
4-amino-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 70328531
(3R)-3-methyl-5-oxo-5-[[(1S)-1-phenylethyl]amino]pentanoate
CID 7321191
2-fluoro-N-(1-phenylethyl)acetamide
CID 10329953

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid (CID 59855513) is 5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid is CC(C)CC(CC(=O)O)CC(=O)NC(C)c1ccccc1.
What is the InChIKey of 5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid?
The InChIKey is MNEMQQWDPAVARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)9-14(11-17(20)21)10-16(19)18-13(3)15-7-5-4-6-8-15/h4-8,12-14H,9-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid?
5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid is sourced from PubChem (CID 59855513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).