(3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid

C9H17NO3 — CID 118182775

IUPAC(3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid
SMILESCCN[C@@H](CC(=O)O)C(=O)C(C)C
InChIInChI=1S/C9H17NO3/c1-4-10-7(5-8(11)12)9(13)6(2)3/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyBAIQRRFWOGMCAM-ZETCQYMHSA-N
MW187.24 g/mol
LogP0.66
Rot. Bonds6

About (3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid

(3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid (PubChem CID 118182775) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid.

Molecular Properties

Compound Name(3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid
PubChem CID118182775
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid
SMILESCCN[C@@H](CC(=O)O)C(=O)C(C)C
InChIInChI=1S/C9H17NO3/c1-4-10-7(5-8(11)12)9(13)6(2)3/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyBAIQRRFWOGMCAM-ZETCQYMHSA-N
XLogP0.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(2,8-dimethyl-3,7-dioxononan-4-yl)amino]-6-methyl-1,5-dioxoheptan-4-yl]-4-(ethylamino)-6-methyl-5-oxoheptanamide
CID 126587157
2-(ethylamino)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
CID 177156047
(3S)-3-(ethylamino)-4-oxo-4-piperidin-1-ylbutanoic acid
CID 165174485
4-(4-butan-2-ylphenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322816
3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090
1-(4-aminocyclohexyl)-2-(ethylamino)-4-methylpentan-3-one;ethane
CID 177156080
(2S)-2-(ethylamino)-6-methyl-5-oxoheptanoic acid
CID 167006530
4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322800
4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid
CID 82322773
(2S)-2-(ethylamino)-3-hydroxypropanoic acid
CID 12003152
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
4-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-[[3-carboxy-1-(1-carboxypropan-2-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxo-3-(propanoylamino)butanoic acid
CID 177200663

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid?
The IUPAC name of (3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid (CID 118182775) is (3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid.
What is the SMILES notation for (3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid?
The canonical SMILES for (3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid is CCN[C@@H](CC(=O)O)C(=O)C(C)C.
What is the InChIKey of (3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid?
The InChIKey is BAIQRRFWOGMCAM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-10-7(5-8(11)12)9(13)6(2)3/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid?
(3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 118182775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).