3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid

C14H25NO4 — CID 82223993

IUPAC3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid
SMILESCCC(C(=O)OC1CCCCC1)N(C)CCC(=O)O
InChIInChI=1S/C14H25NO4/c1-3-12(15(2)10-9-13(16)17)14(18)19-11-7-5-4-6-8-11/h11-12H,3-10H2,1-2H3,(H,16,17)
InChIKeyHCITUYDKZHUJNP-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.05
Rot. Bonds7

About 3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid

3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid (PubChem CID 82223993) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid
PubChem CID82223993
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid
SMILESCCC(C(=O)OC1CCCCC1)N(C)CCC(=O)O
InChIInChI=1S/C14H25NO4/c1-3-12(15(2)10-9-13(16)17)14(18)19-11-7-5-4-6-8-11/h11-12H,3-10H2,1-2H3,(H,16,17)
InChIKeyHCITUYDKZHUJNP-UHFFFAOYSA-N
XLogP2.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl 2-aminobutanoate;molecular hydrogen
CID 143574438
(1-cyclopentyloxy-1-oxobutan-2-yl)carbamic acid
CID 141154761
cyclohexyl 2-(aminomethyl)butanoate
CID 65220233
cyclopentyl 2-aminobutanoate;hydrochloride
CID 175315314
cyclohexyl N-(2-aminoethyl)-N-methylcarbamate
CID 58684400
butane;3-cyclohexyloxy-3-oxopropanoic acid
CID 70481739
3-[methyl(pentan-3-yl)amino]propanoic acid
CID 43571317
3-[[2-(cyclohexylamino)-2-oxoethyl]-methylamino]propanoic acid
CID 60986544
3-[cyclododecyl(methyl)amino]propanoic acid
CID 65063573
3-cyclohexyloxycarbonylheptanoic acid
CID 175582119
cyclohexyl 4-(diethylamino)-2-ethyl-4-oxobutanoate
CID 58332881
cyclododecyl (2S)-2-amino-6-(dimethylamino)hexanoate
CID 146383810

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid?
The IUPAC name of 3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid (CID 82223993) is 3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid is CCC(C(=O)OC1CCCCC1)N(C)CCC(=O)O.
What is the InChIKey of 3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid?
The InChIKey is HCITUYDKZHUJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-3-12(15(2)10-9-13(16)17)14(18)19-11-7-5-4-6-8-11/h11-12H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid?
3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid is sourced from PubChem (CID 82223993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).