2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid

C13H25NO2 — CID 81392114

IUPAC2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid
SMILESCCC(N[C@@H](C)C1CCCCCC1)C(=O)O
InChIInChI=1S/C13H25NO2/c1-3-12(13(15)16)14-10(2)11-8-6-4-5-7-9-11/h10-12,14H,3-9H2,1-2H3,(H,15,16)/t10-,12?/m0/s1
InChIKeyUEPNTLQUVCUCIX-NUHJPDEHSA-N
MW227.35 g/mol
LogP2.80
Rot. Bonds5

About 2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid

2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid (PubChem CID 81392114) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid
PubChem CID81392114
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid
SMILESCCC(N[C@@H](C)C1CCCCCC1)C(=O)O
InChIInChI=1S/C13H25NO2/c1-3-12(13(15)16)14-10(2)11-8-6-4-5-7-9-11/h10-12,14H,3-9H2,1-2H3,(H,15,16)/t10-,12?/m0/s1
InChIKeyUEPNTLQUVCUCIX-NUHJPDEHSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1R)-1-cycloheptylethyl]amino]butanoic acid
CID 81392766
2-(1-cyclopentylethylamino)butanoic acid
CID 64667783
2-(1-cyclopentylethylamino)-3-methoxypropanoic acid
CID 103251911
methyl 2-[[(1S)-1-cycloheptylethyl]amino]butanoate
CID 115353551
2-(1-cyclohexylethylamino)-N-pentan-3-ylpropanamide
CID 62405918
2-(cyclopentylamino)butanoic acid
CID 60998249
3-[[(1R)-1-cyclohexylethyl]amino]butanoic acid
CID 81385050
2-(1-hydroxyethylamino)butanoic acid
CID 141327020
1-cyclohexyl-N-(1-cyclopentylethyl)ethanamine
CID 62633016
2-(cyclohexylcarbamoylamino)butanoic acid
CID 43469984
(2R)-2-(1-cyclopentylethylamino)butan-1-ol
CID 103922643
(2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid
CID 94426880

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid?
The IUPAC name of 2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid (CID 81392114) is 2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid.
What is the SMILES notation for 2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid?
The canonical SMILES for 2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid is CCC(N[C@@H](C)C1CCCCCC1)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid?
The InChIKey is UEPNTLQUVCUCIX-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-12(13(15)16)14-10(2)11-8-6-4-5-7-9-11/h10-12,14H,3-9H2,1-2H3,(H,15,16)/t10-,12?/m0/s1.
What are the key properties of 2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid?
2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid is sourced from PubChem (CID 81392114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).