benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate

C23H28N2O3 — CID 54377577

IUPACbenzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate
SMILESCC1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c1-18-12-14-25(15-13-18)23(27)24-21(16-19-8-4-2-5-9-19)22(26)28-17-20-10-6-3-7-11-20/h2-11,18,21H,12-17H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyUXQFCWZHNATNIK-NRFANRHFSA-N
MW380.49 g/mol
LogP3.78
Rot. Bonds6

About benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate

benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate (PubChem CID 54377577) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate
PubChem CID54377577
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namebenzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate
SMILESCC1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H28N2O3/c1-18-12-14-25(15-13-18)23(27)24-21(16-19-8-4-2-5-9-19)22(26)28-17-20-10-6-3-7-11-20/h2-11,18,21H,12-17H2,1H3,(H,24,27)/t21-/m0/s1
InChIKeyUXQFCWZHNATNIK-NRFANRHFSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]piperazine-1-carboxylate
CID 14723522
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-methylpiperidine-1-carboxamide
CID 107860839
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
benzyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]piperidine-1-carbonyl]amino]-3-phenylpropanoate
CID 173345929
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-phenylpropanoic acid
CID 4869509
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[1-(4-methylpiperidin-1-yl)-3-phenylpropan-2-yl]carbamate
CID 173218035
N-(1,2-diphenylethyl)-3-methylpyrrolidine-1-carboxamide
CID 86880551
4-[(4-methylazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027118
N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 24540042
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
CID 120782370

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate (CID 54377577) is benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate is CC1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is UXQFCWZHNATNIK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-18-12-14-25(15-13-18)23(27)24-21(16-19-8-4-2-5-9-19)22(26)28-17-20-10-6-3-7-11-20/h2-11,18,21H,12-17H2,1H3,(H,24,27)/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate?
benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 380.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 54377577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).