methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate

C23H29N3O6S — CID 18055702

IUPACmethyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
SMILESC#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C=C)c1
InChIInChI=1S/C23H29N3O6S/c1-7-15-10-9-11-16(12-15)19(20(28)24-13-18(27)31-6)26(8-2)21(29)17(14-33)25-22(30)32-23(3,4)5/h2,7,9-12,17,19,33H,1,13-14H2,3-6H3,(H,24,28)(H,25,30)
InChIKeyVEOCAVSQQUPHAW-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.90
Rot. Bonds9

About methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate

methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate (PubChem CID 18055702) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
PubChem CID18055702
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Namemethyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
SMILESC#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C=C)c1
InChIInChI=1S/C23H29N3O6S/c1-7-15-10-9-11-16(12-15)19(20(28)24-13-18(27)31-6)26(8-2)21(29)17(14-33)25-22(30)32-23(3,4)5/h2,7,9-12,17,19,33H,1,13-14H2,3-6H3,(H,24,28)(H,25,30)
InChIKeyVEOCAVSQQUPHAW-UHFFFAOYSA-N
XLogP1.90
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate 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

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055688
methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]acetate
CID 18038602
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18055987
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044290
methyl 2-[[2-(2,3-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate
CID 18055777
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032898
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027189
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027188
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049998
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055124
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055405
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057400

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate (CID 18055702) is methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate is C#CN(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cccc(C=C)c1.
What is the InChIKey of methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?
The InChIKey is VEOCAVSQQUPHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-7-15-10-9-11-16(12-15)19(20(28)24-13-18(27)31-6)26(8-2)21(29)17(14-33)25-22(30)32-23(3,4)5/h2,7,9-12,17,19,33H,1,13-14H2,3-6H3,(H,24,28)(H,25,30).
What are the key properties of methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate?
methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate has a molecular weight of 475.57 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-ethenylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 18055702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).