tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate

C24H38N2O3 — CID 68583507

IUPACtert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate
SMILESCCCCCCCOc1ccc(CC[C@](C)(CC#N)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H38N2O3/c1-6-7-8-9-10-19-28-21-13-11-20(12-14-21)15-16-24(5,17-18-25)26-22(27)29-23(2,3)4/h11-14H,6-10,15-17,19H2,1-5H3,(H,26,27)/t24-/m1/s1
InChIKeyKEPOULQAAPIWEU-XMMPIXPASA-N
MW402.58 g/mol
LogP6.17
Rot. Bonds12

About tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate

tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate (PubChem CID 68583507) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate
PubChem CID68583507
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Nametert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate
SMILESCCCCCCCOc1ccc(CC[C@](C)(CC#N)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H38N2O3/c1-6-7-8-9-10-19-28-21-13-11-20(12-14-21)15-16-24(5,17-18-25)26-22(27)29-23(2,3)4/h11-14H,6-10,15-17,19H2,1-5H3,(H,26,27)/t24-/m1/s1
InChIKeyKEPOULQAAPIWEU-XMMPIXPASA-N
XLogP6.17
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 58972210
(E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 58897682
tert-butyl N-[(2R)-1-hydroxy-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-2-yl]carbamate
CID 86606738
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)pent-4-ynoate
CID 22618844
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
CID 22618779
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate (CID 68583507) is tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate is CCCCCCCOc1ccc(CC[C@](C)(CC#N)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate?
The InChIKey is KEPOULQAAPIWEU-XMMPIXPASA-N. The full InChI is InChI=1S/C24H38N2O3/c1-6-7-8-9-10-19-28-21-13-11-20(12-14-21)15-16-24(5,17-18-25)26-22(27)29-23(2,3)4/h11-14H,6-10,15-17,19H2,1-5H3,(H,26,27)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate has a molecular weight of 402.58 g/mol, XLogP of 6.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-cyano-4-(4-heptoxyphenyl)-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 68583507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).