tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate

C23H39NO3S — CID 11047864

IUPACtert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate
SMILESCCCCC[C@@H]([C@H](O)c1ccccc1)N(CSC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO3S/c1-8-9-11-16-19(20(25)18-14-12-10-13-15-18)24(17-28-23(5,6)7)21(26)27-22(2,3)4/h10,12-15,19-20,25H,8-9,11,16-17H2,1-7H3/t19-,20+/m0/s1
InChIKeyVRZTWDQDQYFWKO-VQTJNVASSA-N
MW409.64 g/mol
LogP6.40
Rot. Bonds9

About tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate

tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate (PubChem CID 11047864) has the molecular formula C23H39NO3S and a molecular weight of 409.64 g/mol. Its IUPAC name is tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate
PubChem CID11047864
Molecular FormulaC23H39NO3S
Molecular Weight409.64 g/mol
Exact Mass409.27
IUPAC Nametert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate
SMILESCCCCC[C@@H]([C@H](O)c1ccccc1)N(CSC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO3S/c1-8-9-11-16-19(20(25)18-14-12-10-13-15-18)24(17-28-23(5,6)7)21(26)27-22(2,3)4/h10,12-15,19-20,25H,8-9,11,16-17H2,1-7H3/t19-,20+/m0/s1
InChIKeyVRZTWDQDQYFWKO-VQTJNVASSA-N
XLogP6.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.64
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylformamide
CID 12218560
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-methylcarbamate
CID 12610931
[3-(dimethylamino)-6-hydroxy-6-phenylhexyl] N,N-dimethylcarbamate
CID 122189552
tert-butyl N-(1-hydroxy-1-phenylpropan-2-yl)carbamate
CID 541439
tert-butyl (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11392581
(1S)-Propanol, (2S)-[(tert.butyloxycarbonyl)amino]-1-phenyl-
CID 13979202
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11418525
(4S)-3-[(1S,2R)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11452694
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893984
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893985
tert-butyl N-[(2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 6613185
tert-Butyl 3-hydroxy-3-phenylpropyl(methyl)carbamate
CID 10683119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate (CID 11047864) is tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate is CCCCC[C@@H]([C@H](O)c1ccccc1)N(CSC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate?
The InChIKey is VRZTWDQDQYFWKO-VQTJNVASSA-N. The full InChI is InChI=1S/C23H39NO3S/c1-8-9-11-16-19(20(25)18-14-12-10-13-15-18)24(17-28-23(5,6)7)21(26)27-22(2,3)4/h10,12-15,19-20,25H,8-9,11,16-17H2,1-7H3/t19-,20+/m0/s1.
What are the key properties of tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate?
tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate has a molecular weight of 409.64 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(tert-butylsulfanylmethyl)-N-[(1R,2S)-1-hydroxy-1-phenylheptan-2-yl]carbamate is sourced from PubChem (CID 11047864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).