benzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate

C23H31N3O3 — CID 10927418

IUPACbenzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate
SMILESCc1cccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H31N3O3/c1-17(2)14-21(26-23(28)29-16-19-9-5-4-6-10-19)22(27)25-13-12-24-20-11-7-8-18(3)15-20/h4-11,15,17,21,24H,12-14,16H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyWTXOEVHFYVOGKX-NRFANRHFSA-N
MW397.52 g/mol
LogP3.86
Rot. Bonds10

About benzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate (PubChem CID 10927418) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate
PubChem CID10927418
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate
SMILESCc1cccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H31N3O3/c1-17(2)14-21(26-23(28)29-16-19-9-5-4-6-10-19)22(27)25-13-12-24-20-11-7-8-18(3)15-20/h4-11,15,17,21,24H,12-14,16H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyWTXOEVHFYVOGKX-NRFANRHFSA-N
XLogP3.86
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

aza-peptide Michael acceptor, 5l
CID 24825283
aza-peptide Michael acceptor, 5d
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aza-peptide Michael acceptor, 5h
CID 24825280
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CID 10349323
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate (CID 10927418) is benzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate is Cc1cccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate?
The InChIKey is WTXOEVHFYVOGKX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-17(2)14-21(26-23(28)29-16-19-9-5-4-6-10-19)22(27)25-13-12-24-20-11-7-8-18(3)15-20/h4-11,15,17,21,24H,12-14,16H2,1-3H3,(H,25,27)(H,26,28)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate has a molecular weight of 397.52 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[2-(3-methylanilino)ethylamino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10927418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).