benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate

C23H30N2O3 — CID 154334566

IUPACbenzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)CCCc1ccccc1
InChIInChI=1S/C23H30N2O3/c1-18(2)21(24-23(27)28-17-20-13-8-5-9-14-20)22(26)25(3)16-10-15-19-11-6-4-7-12-19/h4-9,11-14,18,21H,10,15-17H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyUTHIYIFGBSARII-NRFANRHFSA-N
MW382.50 g/mol
LogP4.03
Rot. Bonds9

About benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate (PubChem CID 154334566) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
PubChem CID154334566
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)CCCc1ccccc1
InChIInChI=1S/C23H30N2O3/c1-18(2)21(24-23(27)28-17-20-13-8-5-9-14-20)22(26)25(3)16-10-15-19-11-6-4-7-12-19/h4-9,11-14,18,21H,10,15-17H2,1-3H3,(H,24,27)/t21-/m0/s1
InChIKeyUTHIYIFGBSARII-NRFANRHFSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2R)-1-[methyl(3-phenylpropyl)amino]-1-oxopropan-2-yl]carbamate
CID 10360786
benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
4-methyl-N-[3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]benzamide
CID 55710345
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55942821
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 61154408
2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 43588760
pyridin-4-ylmethyl N-[(2S)-1-[methyl(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
CID 44543958
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
methyl N-[1-[aminomethyl(4-phenylbutyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 174330957
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate (CID 154334566) is benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)CCCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is UTHIYIFGBSARII-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-18(2)21(24-23(27)28-17-20-13-8-5-9-14-20)22(26)25(3)16-10-15-19-11-6-4-7-12-19/h4-9,11-14,18,21H,10,15-17H2,1-3H3,(H,24,27)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 382.50 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-[methyl(3-phenylpropyl)amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 154334566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).