tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate

C15H22N4O2S — CID 25058800

IUPACtert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN=[N+]=[N-])CSCc1ccccc1
InChIInChI=1S/C15H22N4O2S/c1-15(2,3)21-14(20)18-13(9-17-19-16)11-22-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20)/t13-/m1/s1
InChIKeyXZMHHGDLQAUHNS-CYBMUJFWSA-N
MW322.43 g/mol
LogP4.12
Rot. Bonds7

About tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate (PubChem CID 25058800) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate
PubChem CID25058800
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Nametert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CN=[N+]=[N-])CSCc1ccccc1
InChIInChI=1S/C15H22N4O2S/c1-15(2,3)21-14(20)18-13(9-17-19-16)11-22-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20)/t13-/m1/s1
InChIKeyXZMHHGDLQAUHNS-CYBMUJFWSA-N
XLogP4.12
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-benzylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 51340400
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
tert-butyl N-(4-azido-3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 59131603
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
ethyl (2Z)-2-amino-2-[[(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]hydrazinylidene]acetate
CID 10365040
tert-butyl N-[(2S)-1-[[(2S)-1-(3-azidopropylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 153408905
tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
CID 12991721
tert-butyl N-[1-hydroxy-3-[(4-methoxyphenyl)methylsulfanyl]propan-2-yl]carbamate
CID 14539893
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-(4-azido-1-phenylbutyl)carbamate
CID 86590308
(3R,5R)-6-azido-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91233728
(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141077071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate (CID 25058800) is tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CN=[N+]=[N-])CSCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate?
The InChIKey is XZMHHGDLQAUHNS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-15(2,3)21-14(20)18-13(9-17-19-16)11-22-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,20)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-azido-3-benzylsulfanylpropan-2-yl]carbamate has a molecular weight of 322.43 g/mol, XLogP of 4.12, 7 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-azido-3-benzylsulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 25058800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).