3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid

C12H22N2O3 — CID 81386150

IUPAC3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)C(N)CC(=O)O)C1CCCCC1
InChIInChI=1S/C12H22N2O3/c1-8(9-5-3-2-4-6-9)14-12(17)10(13)7-11(15)16/h8-10H,2-7,13H2,1H3,(H,14,17)(H,15,16)/t8-,10?/m0/s1
InChIKeyBBOIMZSVPXQPMU-PEHGTWAWSA-N
MW242.32 g/mol
LogP0.87
Rot. Bonds5

About 3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid

3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid (PubChem CID 81386150) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
PubChem CID81386150
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)C(N)CC(=O)O)C1CCCCC1
InChIInChI=1S/C12H22N2O3/c1-8(9-5-3-2-4-6-9)14-12(17)10(13)7-11(15)16/h8-10H,2-7,13H2,1H3,(H,14,17)(H,15,16)/t8-,10?/m0/s1
InChIKeyBBOIMZSVPXQPMU-PEHGTWAWSA-N
XLogP0.87
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-5-[[(1S)-1-cyclopentylethyl]amino]-5-oxopentanoic acid
CID 81391187
(2S)-2-amino-N-[(1R)-1-cycloheptylethyl]propanamide
CID 81392560
(2S)-2-amino-N-(1-cyclohexylethyl)propanamide
CID 62405260
(3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 54502913
(2R)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-methylsulfanylbutanamide
CID 104908828
(2S)-2-amino-N-[(1S)-1-cycloheptylethyl]-4-methylsulfanylbutanamide
CID 81391661
(2S)-2-amino-N-[(1R)-1-cycloheptylethyl]-4-methylsulfanylbutanamide
CID 81393379
(2R)-2-amino-N-[(1S)-1-cyclohexylethyl]-3-phenylpropanamide
CID 81386066
2-amino-N-[(1R)-1-cycloheptylethyl]-3-phenylpropanamide
CID 81389396
(2R)-2-amino-N-[(1S)-1-cyclopentylethyl]-3-methylbutanamide
CID 81390017
(2R)-2-amino-N-[(1R)-1-cyclopentylethyl]-3-methylbutanamide
CID 81390053
2-amino-N-(1-cyclohexylethyl)-4-phenylbutanamide
CID 114928101

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid (CID 81386150) is 3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)C(N)CC(=O)O)C1CCCCC1.
What is the InChIKey of 3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid?
The InChIKey is BBOIMZSVPXQPMU-PEHGTWAWSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(9-5-3-2-4-6-9)14-12(17)10(13)7-11(15)16/h8-10H,2-7,13H2,1H3,(H,14,17)(H,15,16)/t8-,10?/m0/s1.
What are the key properties of 3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid?
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 81386150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).