methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C20H31N3O3 — CID 142012199

IUPACmethyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCOC(=O)NC(Cc1ccccc1)C(O)CNCC(C)(C)CCCC#N
InChIInChI=1S/C20H31N3O3/c1-20(2,11-7-8-12-21)15-22-14-18(24)17(23-19(25)26-3)13-16-9-5-4-6-10-16/h4-6,9-10,17-18,22,24H,7-8,11,13-15H2,1-3H3,(H,23,25)
InChIKeyZBIQMVIASFTGIW-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.62
Rot. Bonds11

About methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 142012199) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID142012199
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Namemethyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCOC(=O)NC(Cc1ccccc1)C(O)CNCC(C)(C)CCCC#N
InChIInChI=1S/C20H31N3O3/c1-20(2,11-7-8-12-21)15-22-14-18(24)17(23-19(25)26-3)13-16-9-5-4-6-10-16/h4-6,9-10,17-18,22,24H,7-8,11,13-15H2,1-3H3,(H,23,25)
InChIKeyZBIQMVIASFTGIW-UHFFFAOYSA-N
XLogP2.62
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 22996389
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 90696909
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 67092049
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
tert-butyl N-[(2S,3R)-4-[[5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpentyl]amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 59997306
tert-butyl N-[(2S)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59093395
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 54537768
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1-methyl-4-nitrobenzene
CID 91368794
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(4-methoxybutoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57150859

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 142012199) is methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COC(=O)NC(Cc1ccccc1)C(O)CNCC(C)(C)CCCC#N.
What is the InChIKey of methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is ZBIQMVIASFTGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-20(2,11-7-8-12-21)15-22-14-18(24)17(23-19(25)26-3)13-16-9-5-4-6-10-16/h4-6,9-10,17-18,22,24H,7-8,11,13-15H2,1-3H3,(H,23,25).
What are the key properties of methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 361.49 g/mol, XLogP of 2.62, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(5-cyano-2,2-dimethylpentyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 142012199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).