tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate

C16H25NO3S — CID 71317665

IUPACtert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
SMILESCSCC(CO)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO3S/c1-16(2,3)20-15(19)17(14(11-18)12-21-4)10-13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3
InChIKeyOVNIXOIGCNEJTM-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.15
Rot. Bonds6

About tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate

tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate (PubChem CID 71317665) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
PubChem CID71317665
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nametert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
SMILESCSCC(CO)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO3S/c1-16(2,3)20-15(19)17(14(11-18)12-21-4)10-13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3
InChIKeyOVNIXOIGCNEJTM-UHFFFAOYSA-N
XLogP3.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-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

2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-benzyl-N-[phenyl(trimethylstannyl)methyl]carbamate
CID 177468393
benzyl-[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamic acid
CID 67188552
2-[benzyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 175075361
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-5-methylhexanoate
CID 11089834
tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 21221772

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate (CID 71317665) is tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate is CSCC(CO)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate?
The InChIKey is OVNIXOIGCNEJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-16(2,3)20-15(19)17(14(11-18)12-21-4)10-13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3.
What are the key properties of tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate?
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate has a molecular weight of 311.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate is sourced from PubChem (CID 71317665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).