tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate

C29H35N3O4S — CID 139753750

IUPACtert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(NC(=S)Nc2ccccc2)cc1)C[C@H](O)COc1ccccc1
InChIInChI=1S/C29H35N3O4S/c1-29(2,3)36-28(34)32(20-25(33)21-35-26-12-8-5-9-13-26)19-18-22-14-16-24(17-15-22)31-27(37)30-23-10-6-4-7-11-23/h4-17,25,33H,18-21H2,1-3H3,(H2,30,31,37)/t25-/m0/s1
InChIKeyNPKHYHJWLMCUJQ-VWLOTQADSA-N
MW521.68 g/mol
LogP5.72
Rot. Bonds10

About tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate

tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate (PubChem CID 139753750) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate
PubChem CID139753750
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Nametert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccc(NC(=S)Nc2ccccc2)cc1)C[C@H](O)COc1ccccc1
InChIInChI=1S/C29H35N3O4S/c1-29(2,3)36-28(34)32(20-25(33)21-35-26-12-8-5-9-13-26)19-18-22-14-16-24(17-15-22)31-27(37)30-23-10-6-4-7-11-23/h4-17,25,33H,18-21H2,1-3H3,(H2,30,31,37)/t25-/m0/s1
InChIKeyNPKHYHJWLMCUJQ-VWLOTQADSA-N
XLogP5.72
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
CID 54547220
tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 57278859
tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 91198929
tert-butyl N-(2-hydroxy-3-phenylpropyl)-N-propylcarbamate
CID 142297238
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate
CID 18521746
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(2H-tetrazol-5-yl)acetyl]amino]phenyl]ethyl]carbamate
CID 46192551
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate
CID 155703578
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate
CID 46192415
tert-butyl N-(2-chloroethyl)-N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]carbamate
CID 171477754
tert-butyl N-[[4-[(3-benzamidophenyl)methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
CID 45280824
1-[4-(2-methylpropoxy)phenyl]-3-phenylthiourea
CID 4940469
tert-butyl N-(2-hydroxy-3-phenylpropyl)-N-propylcarbamate;ethane;phenylphosphane
CID 142297237

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate (CID 139753750) is tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1ccc(NC(=S)Nc2ccccc2)cc1)C[C@H](O)COc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate?
The InChIKey is NPKHYHJWLMCUJQ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-29(2,3)36-28(34)32(20-25(33)21-35-26-12-8-5-9-13-26)19-18-22-14-16-24(17-15-22)31-27(37)30-23-10-6-4-7-11-23/h4-17,25,33H,18-21H2,1-3H3,(H2,30,31,37)/t25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate?
tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate has a molecular weight of 521.68 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 139753750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).