4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid

C13H23NO3 — CID 81388914

IUPAC4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCC(=O)O)C1CCCCCC1
InChIInChI=1S/C13H23NO3/c1-10(11-6-4-2-3-5-7-11)14-12(15)8-9-13(16)17/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyZXJQADNONQKLDN-JTQLQIEISA-N
MW241.33 g/mol
LogP2.33
Rot. Bonds5

About 4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid

4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid (PubChem CID 81388914) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
PubChem CID81388914
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCC(=O)O)C1CCCCCC1
InChIInChI=1S/C13H23NO3/c1-10(11-6-4-2-3-5-7-11)14-12(15)8-9-13(16)17/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyZXJQADNONQKLDN-JTQLQIEISA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(1R)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
CID 81390074
N,N'-bis[(1S)-1-cyclohexylethyl]butanediamide
CID 132596983
5-[[(1S)-1-cycloheptylethyl]amino]-5-oxopentanoic acid
CID 81391268
6-(1-cyclohexylethylamino)-6-oxohexanoic acid
CID 62405389
6-[[(1R)-1-cyclopentylethyl]amino]-6-oxohexanoic acid
CID 81385721
N,N'-bis[(1S)-1-cyclohexylethyl]pentadecanediamide
CID 102132492
3-chloro-N-[(1S)-1-cycloheptylethyl]propanamide
CID 81391715
N-[(1S)-1-cyclohexylethyl]-5-hydroxypentanamide
CID 81386458
5-amino-N-(1-cyclohexylethyl)-4-methylpentanamide
CID 82011673
N-[(1R)-1-cycloheptylethyl]-4-(methylamino)butanamide
CID 81392455
2-amino-N-[(1R)-1-cyclohexylethyl]acetamide
CID 81386621
3-(tert-butylamino)-N-(1-cyclohexylethyl)propanamide
CID 62407749

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid (CID 81388914) is 4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)CCC(=O)O)C1CCCCCC1.
What is the InChIKey of 4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid?
The InChIKey is ZXJQADNONQKLDN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO3/c1-10(11-6-4-2-3-5-7-11)14-12(15)8-9-13(16)17/h10-11H,2-9H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of 4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid?
4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 81388914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).