benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate

C17H24N2O3 — CID 165352812

IUPACbenzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
SMILESN[C@@H](CC(=O)OCc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H24N2O3/c18-15(17(21)19-14-9-5-2-6-10-14)11-16(20)22-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12,18H2,(H,19,21)/t15-/m0/s1
InChIKeyPLNQZYNIRBZXDE-HNNXBMFYSA-N
MW304.39 g/mol
LogP1.90
Rot. Bonds6

About benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate

benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate (PubChem CID 165352812) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
PubChem CID165352812
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namebenzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
SMILESN[C@@H](CC(=O)OCc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C17H24N2O3/c18-15(17(21)19-14-9-5-2-6-10-14)11-16(20)22-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12,18H2,(H,19,21)/t15-/m0/s1
InChIKeyPLNQZYNIRBZXDE-HNNXBMFYSA-N
XLogP1.90
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate
CID 14373253
benzyl (3S)-3-amino-4-[(1,1-dioxothian-3-yl)amino]-4-oxobutanoate
CID 114274822
benzyl (3S)-3-amino-4-[[(2S)-3-cyclopentyl-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 10671348
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
(2S)-2-[[(2S)-2-amino-4-cyclohexyloxy-4-oxobutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 10763089
2-amino-N-cycloheptyl-3-(4-hydroxyphenyl)propanamide
CID 76892756
(2S)-2-amino-N-cyclohexyl-3-(4-hydroxyphenyl)propanamide
CID 61148836
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate (CID 165352812) is benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate is N[C@@H](CC(=O)OCc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate?
The InChIKey is PLNQZYNIRBZXDE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O3/c18-15(17(21)19-14-9-5-2-6-10-14)11-16(20)22-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15H,2,5-6,9-12,18H2,(H,19,21)/t15-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate?
benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate has a molecular weight of 304.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate is sourced from PubChem (CID 165352812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).