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'}

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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).