benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate

C23H36N2O3 — CID 14373253

IUPACbenzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate
SMILESNC(CC(=O)OCc1ccccc1)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C23H36N2O3/c24-21(17-22(26)28-18-19-13-9-8-10-14-19)23(27)25-20-15-11-6-4-2-1-3-5-7-12-16-20/h8-10,13-14,20-21H,1-7,11-12,15-18,24H2,(H,25,27)
InChIKeyOYEFBZRUOKGLTH-UHFFFAOYSA-N
MW388.55 g/mol
LogP4.24
Rot. Bonds6

About benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate

benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate (PubChem CID 14373253) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate
PubChem CID14373253
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Namebenzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate
SMILESNC(CC(=O)OCc1ccccc1)C(=O)NC1CCCCCCCCCCC1
InChIInChI=1S/C23H36N2O3/c24-21(17-22(26)28-18-19-13-9-8-10-14-19)23(27)25-20-15-11-6-4-2-1-3-5-7-12-16-20/h8-10,13-14,20-21H,1-7,11-12,15-18,24H2,(H,25,27)
InChIKeyOYEFBZRUOKGLTH-UHFFFAOYSA-N
XLogP4.24
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-3-amino-4-(cyclohexylamino)-4-oxobutanoate
CID 165352812
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
(2S)-2-amino-N-cyclohexyl-3-(4-hydroxyphenyl)propanamide
CID 61148836
3-amino-N-cyclopentyl-2-hydroxy-4-phenylbutanamide
CID 23297928
2-amino-N-cycloheptyl-3-(4-hydroxyphenyl)propanamide
CID 76892756

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate?
The IUPAC name of benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate (CID 14373253) is benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate.
What is the SMILES notation for benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate?
The canonical SMILES for benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate is NC(CC(=O)OCc1ccccc1)C(=O)NC1CCCCCCCCCCC1.
What is the InChIKey of benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate?
The InChIKey is OYEFBZRUOKGLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3/c24-21(17-22(26)28-18-19-13-9-8-10-14-19)23(27)25-20-15-11-6-4-2-1-3-5-7-12-16-20/h8-10,13-14,20-21H,1-7,11-12,15-18,24H2,(H,25,27).
What are the key properties of benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate?
benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate has a molecular weight of 388.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-4-(cyclododecylamino)-4-oxobutanoate is sourced from PubChem (CID 14373253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).