benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate

C17H23NO3 — CID 175973508

IUPACbenzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate
SMILESN[C@@H](CC1CCCCC1)C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO3/c18-15(11-13-7-3-1-4-8-13)16(19)17(20)21-12-14-9-5-2-6-10-14/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12,18H2/t15-/m0/s1
InChIKeyZESNUPRZYZTYDZ-HNNXBMFYSA-N
MW289.37 g/mol
LogP2.60
Rot. Bonds6

About benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate

benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate (PubChem CID 175973508) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate
PubChem CID175973508
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Namebenzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate
SMILESN[C@@H](CC1CCCCC1)C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO3/c18-15(11-13-7-3-1-4-8-13)16(19)17(20)21-12-14-9-5-2-6-10-14/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12,18H2/t15-/m0/s1
InChIKeyZESNUPRZYZTYDZ-HNNXBMFYSA-N
XLogP2.60
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate
CID 22822919
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
(2S)-2-amino-3-cyclohexyl-1-phenylpropan-1-one
CID 101260297
benzyl N-[(3R)-3-amino-4-cyclohexylbutan-2-yl]carbamate
CID 67190825
benzyl N-[(2S)-1-[[(1R)-1-amino-2-hydroxyethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
CID 11793083
benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 54554752
benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate
CID 70043914
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
cyclohexylmethyl 2-amino-3-phenylpropanoate
CID 62383262
benzyl (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 70619405
benzyl N-[(3S)-3-amino-4-cyclopentylbutyl]carbamate
CID 141177853

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate (CID 175973508) is benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate is N[C@@H](CC1CCCCC1)C(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate?
The InChIKey is ZESNUPRZYZTYDZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO3/c18-15(11-13-7-3-1-4-8-13)16(19)17(20)21-12-14-9-5-2-6-10-14/h2,5-6,9-10,13,15H,1,3-4,7-8,11-12,18H2/t15-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate?
benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate has a molecular weight of 289.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-cyclohexyl-2-oxobutanoate is sourced from PubChem (CID 175973508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).