tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate

C30H34N2O5S — CID 155772801

IUPACtert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC1(C[N+](=O)[O-])COC1
InChIInChI=1S/C30H34N2O5S/c1-28(2,3)37-27(33)26(31-29(20-32(34)35)21-36-22-29)19-38-30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26,31H,19-22H2,1-3H3/t26-/m0/s1
InChIKeyHOPVWLWZSCZRAO-SANMLTNESA-N
MW534.68 g/mol
LogP5.06
Rot. Bonds11

About tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate

tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate (PubChem CID 155772801) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate
PubChem CID155772801
Molecular FormulaC30H34N2O5S
Molecular Weight534.68 g/mol
Exact Mass534.22
IUPAC Nametert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC1(C[N+](=O)[O-])COC1
InChIInChI=1S/C30H34N2O5S/c1-28(2,3)37-27(33)26(31-29(20-32(34)35)21-36-22-29)19-38-30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26,31H,19-22H2,1-3H3/t26-/m0/s1
InChIKeyHOPVWLWZSCZRAO-SANMLTNESA-N
XLogP5.06
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate 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

4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate
CID 135031824
benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate
CID 175504649
tert-butyl (2R,5S)-8-(1-aminoethylideneamino)-5-[(3-ethyloxetan-3-yl)amino]-4-oxo-2-(tritylsulfanylmethyl)octanoate
CID 162239799
tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
CID 131697882
1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate
CID 139552679
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
tert-butyl (2R)-2-[[(2-aminophenyl)-methylcarbamothioyl]amino]-3-tritylsulfanylpropanoate
CID 102202134
tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate
CID 66858791
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide
CID 67442286
ditert-butyl (2S)-2-[[2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetyl]amino]pentanedioate
CID 22788428
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate?
The IUPAC name of tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate (CID 155772801) is tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate?
The canonical SMILES for tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate is CC(C)(C)OC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC1(C[N+](=O)[O-])COC1.
What is the InChIKey of tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate?
The InChIKey is HOPVWLWZSCZRAO-SANMLTNESA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-28(2,3)37-27(33)26(31-29(20-32(34)35)21-36-22-29)19-38-30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26,31H,19-22H2,1-3H3/t26-/m0/s1.
What are the key properties of tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate?
tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate has a molecular weight of 534.68 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate is sourced from PubChem (CID 155772801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).