cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate

C18H23N5O4S2 — CID 137375727

IUPACcyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate
SMILESCN(C(=O)OCc1ccc(N=[N+]=[N-])cc1)[C@@H](CSSC(C)(C)C)C(=O)OCC#N
InChIInChI=1S/C18H23N5O4S2/c1-18(2,3)29-28-12-15(16(24)26-10-9-19)23(4)17(25)27-11-13-5-7-14(8-6-13)21-22-20/h5-8,15H,10-12H2,1-4H3/t15-/m0/s1
InChIKeyTVNFVWZPGHKPIT-HNNXBMFYSA-N
MW437.55 g/mol
LogP4.81
Rot. Bonds9

About cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate

cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate (PubChem CID 137375727) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate.

Molecular Properties

Compound Namecyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate
PubChem CID137375727
Molecular FormulaC18H23N5O4S2
Molecular Weight437.55 g/mol
Exact Mass437.12
IUPAC Namecyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate
SMILESCN(C(=O)OCc1ccc(N=[N+]=[N-])cc1)[C@@H](CSSC(C)(C)C)C(=O)OCC#N
InChIInChI=1S/C18H23N5O4S2/c1-18(2,3)29-28-12-15(16(24)26-10-9-19)23(4)17(25)27-11-13-5-7-14(8-6-13)21-22-20/h5-8,15H,10-12H2,1-4H3/t15-/m0/s1
InChIKeyTVNFVWZPGHKPIT-HNNXBMFYSA-N
XLogP4.81
TPSA128.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate?
The IUPAC name of cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate (CID 137375727) is cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate.
What is the SMILES notation for cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate?
The canonical SMILES for cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate is CN(C(=O)OCc1ccc(N=[N+]=[N-])cc1)[C@@H](CSSC(C)(C)C)C(=O)OCC#N.
What is the InChIKey of cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate?
The InChIKey is TVNFVWZPGHKPIT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c1-18(2,3)29-28-12-15(16(24)26-10-9-19)23(4)17(25)27-11-13-5-7-14(8-6-13)21-22-20/h5-8,15H,10-12H2,1-4H3/t15-/m0/s1.
What are the key properties of cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate?
cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate has a molecular weight of 437.55 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl (2R)-2-[(4-azidophenyl)methoxycarbonyl-methylamino]-3-(tert-butyldisulfanyl)propanoate is sourced from PubChem (CID 137375727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).