3-(3-ethylheptanoylamino)-2-methylpropanoic acid

C13H25NO3 — CID 119237585

IUPAC3-(3-ethylheptanoylamino)-2-methylpropanoic acid
SMILESCCCCC(CC)CC(=O)NCC(C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-4-6-7-11(5-2)8-12(15)14-9-10(3)13(16)17/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIJTMPMLAKAATSV-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.43
Rot. Bonds9

About 3-(3-ethylheptanoylamino)-2-methylpropanoic acid

3-(3-ethylheptanoylamino)-2-methylpropanoic acid (PubChem CID 119237585) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-(3-ethylheptanoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-ethylheptanoylamino)-2-methylpropanoic acid
PubChem CID119237585
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-(3-ethylheptanoylamino)-2-methylpropanoic acid
SMILESCCCCC(CC)CC(=O)NCC(C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-4-6-7-11(5-2)8-12(15)14-9-10(3)13(16)17/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIJTMPMLAKAATSV-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid
CID 107817398
(2S)-2-(3-ethylheptanoylamino)propanoic acid
CID 119238553
N-(2-aminoethyl)-3-ethyloctanamide
CID 88999094
butanedioic acid;N-(2-ethylhexyl)-3-hydroxybutanamide
CID 23615613
N-(2-aminoethyl)-3-butyloctanamide
CID 88999153
3-[3-(ethylamino)butanoylamino]-2-methylpropanoic acid
CID 62833119
1-amino-6-ethyl-3-methyldecan-4-one
CID 116594762
4-amino-N-(2-ethylhexyl)butanamide
CID 61249429
5-(2-ethylhexylamino)-5-oxopentanoic acid
CID 4181990
calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride
CID 173102099
3-(2-ethylhexylamino)-2-methylbutanoic acid
CID 107816704
2-(2-ethylhexylamino)-N-(2-methylpropyl)acetamide
CID 112683030

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylheptanoylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(3-ethylheptanoylamino)-2-methylpropanoic acid (CID 119237585) is 3-(3-ethylheptanoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-ethylheptanoylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-ethylheptanoylamino)-2-methylpropanoic acid is CCCCC(CC)CC(=O)NCC(C)C(=O)O.
What is the InChIKey of 3-(3-ethylheptanoylamino)-2-methylpropanoic acid?
The InChIKey is IJTMPMLAKAATSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-6-7-11(5-2)8-12(15)14-9-10(3)13(16)17/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3-ethylheptanoylamino)-2-methylpropanoic acid?
3-(3-ethylheptanoylamino)-2-methylpropanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylheptanoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 119237585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).