ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H29NO4S — CID 11626327

IUPACethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](CSC(C#Cc1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H29NO4S/c1-5-29-23(27)21(26-24(28)30-25(2,3)4)18-31-22(20-14-10-7-11-15-20)17-16-19-12-8-6-9-13-19/h6-15,21-22H,5,18H2,1-4H3,(H,26,28)/t21-,22?/m0/s1
InChIKeyVIIVXEGDCBWLPY-HMTLIYDFSA-N
MW439.58 g/mol
LogP4.97
Rot. Bonds7

About ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11626327) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11626327
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Nameethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)[C@H](CSC(C#Cc1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H29NO4S/c1-5-29-23(27)21(26-24(28)30-25(2,3)4)18-31-22(20-14-10-7-11-15-20)17-16-19-12-8-6-9-13-19/h6-15,21-22H,5,18H2,1-4H3,(H,26,28)/t21-,22?/m0/s1
InChIKeyVIIVXEGDCBWLPY-HMTLIYDFSA-N
XLogP4.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate
CID 134868456
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
tert-butyl N-(1,4-diphenylbut-3-yn-2-yl)carbamate
CID 122384994
methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102353893
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013366
methane;methyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(2-phenylethynylsulfanyl)propanoate
CID 175425688

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11626327) is ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)[C@H](CSC(C#Cc1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is VIIVXEGDCBWLPY-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-5-29-23(27)21(26-24(28)30-25(2,3)4)18-31-22(20-14-10-7-11-15-20)17-16-19-12-8-6-9-13-19/h6-15,21-22H,5,18H2,1-4H3,(H,26,28)/t21-,22?/m0/s1.
What are the key properties of ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 439.58 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11626327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).