methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate

C31H29NO5S — CID 19604177

IUPACmethyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ccco2)cc1)NC(=O)C(CSC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H29NO5S/c1-36-30(34)27(20-23-14-16-24(17-15-23)28-13-8-18-37-28)32-29(33)26(19-22-9-4-2-5-10-22)21-38-31(35)25-11-6-3-7-12-25/h2-18,26-27H,19-21H2,1H3,(H,32,33)
InChIKeyGMFIXQIGSFGPSR-UHFFFAOYSA-N
MW527.64 g/mol
LogP5.58
Rot. Bonds11

About methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate

methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate (PubChem CID 19604177) has the molecular formula C31H29NO5S and a molecular weight of 527.64 g/mol. Its IUPAC name is methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate
PubChem CID19604177
Molecular FormulaC31H29NO5S
Molecular Weight527.64 g/mol
Exact Mass527.18
IUPAC Namemethyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ccco2)cc1)NC(=O)C(CSC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H29NO5S/c1-36-30(34)27(20-23-14-16-24(17-15-23)28-13-8-18-37-28)32-29(33)26(19-22-9-4-2-5-10-22)21-38-31(35)25-11-6-3-7-12-25/h2-18,26-27H,19-21H2,1H3,(H,32,33)
InChIKeyGMFIXQIGSFGPSR-UHFFFAOYSA-N
XLogP5.58
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 19604201
methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate
CID 54562179
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
CID 139824278
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid
CID 139824276
methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate
CID 90665321
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 10254365
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812
S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate
CID 12962730
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate?
The IUPAC name of methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate (CID 19604177) is methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate is COC(=O)C(Cc1ccc(-c2ccco2)cc1)NC(=O)C(CSC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate?
The InChIKey is GMFIXQIGSFGPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO5S/c1-36-30(34)27(20-23-14-16-24(17-15-23)28-13-8-18-37-28)32-29(33)26(19-22-9-4-2-5-10-22)21-38-31(35)25-11-6-3-7-12-25/h2-18,26-27H,19-21H2,1H3,(H,32,33).
What are the key properties of methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate?
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate has a molecular weight of 527.64 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate is sourced from PubChem (CID 19604177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).