ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid

C14H29NO3 — CID 145321345

IUPACethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid
SMILESCC.CCCCCCCNC(=O)C(C)CC(=O)O
InChIInChI=1S/C12H23NO3.C2H6/c1-3-4-5-6-7-8-13-12(16)10(2)9-11(14)15;1-2/h10H,3-9H2,1-2H3,(H,13,16)(H,14,15);1-2H3
InChIKeyKHVXIONKBLWMHH-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.21
Rot. Bonds9

About ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid

ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid (PubChem CID 145321345) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Nameethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid
PubChem CID145321345
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Nameethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid
SMILESCC.CCCCCCCNC(=O)C(C)CC(=O)O
InChIInChI=1S/C12H23NO3.C2H6/c1-3-4-5-6-7-8-13-12(16)10(2)9-11(14)15;1-2/h10H,3-9H2,1-2H3,(H,13,16)(H,14,15);1-2H3
InChIKeyKHVXIONKBLWMHH-UHFFFAOYSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-oxo-4-(6-oxoheptylamino)butanoic acid
CID 129183093
2-methyl-N-nonyldecanamide
CID 141429494
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
CID 87588686
(2S)-3-amino-N-hexyl-2-methylpropanamide
CID 166872434
(3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid
CID 88742444
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
3-(undecylamino)butanoic acid
CID 57087674
5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 10698964
2-(decylamino)butanedioic acid
CID 11162902
ethane;N-undecylpropanamide
CID 155706114

Frequently Asked Questions

What is the IUPAC name of ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid?
The IUPAC name of ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid (CID 145321345) is ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid is CC.CCCCCCCNC(=O)C(C)CC(=O)O.
What is the InChIKey of ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid?
The InChIKey is KHVXIONKBLWMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3.C2H6/c1-3-4-5-6-7-8-13-12(16)10(2)9-11(14)15;1-2/h10H,3-9H2,1-2H3,(H,13,16)(H,14,15);1-2H3.
What are the key properties of ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid?
ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid has a molecular weight of 259.39 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 145321345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).