4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C16H29NO3 — CID 81387719

IUPAC4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N[C@@H](C)C1CCCCC1)C(=O)O
InChIInChI=1S/C16H29NO3/c1-11(2)16(4,15(19)20)10-14(18)17-12(3)13-8-6-5-7-9-13/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20)/t12-,16?/m0/s1
InChIKeyXUIUITMVNSRIBV-HKALDPMFSA-N
MW283.41 g/mol
LogP3.21
Rot. Bonds6

About 4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 81387719) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID81387719
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N[C@@H](C)C1CCCCC1)C(=O)O
InChIInChI=1S/C16H29NO3/c1-11(2)16(4,15(19)20)10-14(18)17-12(3)13-8-6-5-7-9-13/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20)/t12-,16?/m0/s1
InChIKeyXUIUITMVNSRIBV-HKALDPMFSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid with MolForge

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Related Compounds

4-[[(1R)-1-cycloheptylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81391001
3-amino-N-[(1R)-1-cycloheptylethyl]-3-methylbutanamide
CID 81393226
3-amino-N-[(1R)-1-cyclopentylethyl]-3-methylbutanamide
CID 81390694
N,N'-bis[(1S)-1-cyclohexylethyl]butanediamide
CID 132596983
4-[[(1R)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
CID 81390074
4-[[(1S)-1-cycloheptylethyl]amino]-4-oxobutanoic acid
CID 81388914
2-amino-N-[(1R)-1-cyclohexylethyl]acetamide
CID 81386621
4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214845
6-(1-cyclohexylethylamino)-6-oxohexanoic acid
CID 62405389
5-[[(1S)-1-cycloheptylethyl]amino]-5-oxopentanoic acid
CID 81391268
3-(tert-butylamino)-N-(1-cyclohexylethyl)propanamide
CID 62407749
4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 63923304

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 81387719) is 4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)N[C@@H](C)C1CCCCC1)C(=O)O.
What is the InChIKey of 4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is XUIUITMVNSRIBV-HKALDPMFSA-N. The full InChI is InChI=1S/C16H29NO3/c1-11(2)16(4,15(19)20)10-14(18)17-12(3)13-8-6-5-7-9-13/h11-13H,5-10H2,1-4H3,(H,17,18)(H,19,20)/t12-,16?/m0/s1.
What are the key properties of 4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 283.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 81387719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).