2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid

C23H23NO4S — CID 19604140

IUPAC2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2ccoc2)cc1)C(=O)O)C(CS)Cc1ccccc1
InChIInChI=1S/C23H23NO4S/c25-22(20(15-29)12-16-4-2-1-3-5-16)24-21(23(26)27)13-17-6-8-18(9-7-17)19-10-11-28-14-19/h1-11,14,20-21,29H,12-13,15H2,(H,24,25)(H,26,27)
InChIKeyYOMFQSGFIDPSCR-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.85
Rot. Bonds9

About 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid

2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid (PubChem CID 19604140) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
PubChem CID19604140
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2ccoc2)cc1)C(=O)O)C(CS)Cc1ccccc1
InChIInChI=1S/C23H23NO4S/c25-22(20(15-29)12-16-4-2-1-3-5-16)24-21(23(26)27)13-17-6-8-18(9-7-17)19-10-11-28-14-19/h1-11,14,20-21,29H,12-13,15H2,(H,24,25)(H,26,27)
InChIKeyYOMFQSGFIDPSCR-UHFFFAOYSA-N
XLogP3.85
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
CID 139824278
(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 54263811
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2S)-2-[[(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 122406305
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
(2S)-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 25033280
(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
CID 54566496
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
(2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 139677512
2-(carbamoylamino)-3-(4-phenylphenyl)propanoic acid
CID 102401839

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid?
The IUPAC name of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid (CID 19604140) is 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid is O=C(NC(Cc1ccc(-c2ccoc2)cc1)C(=O)O)C(CS)Cc1ccccc1.
What is the InChIKey of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid?
The InChIKey is YOMFQSGFIDPSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c25-22(20(15-29)12-16-4-2-1-3-5-16)24-21(23(26)27)13-17-6-8-18(9-7-17)19-10-11-28-14-19/h1-11,14,20-21,29H,12-13,15H2,(H,24,25)(H,26,27).
What are the key properties of 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid?
2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid has a molecular weight of 409.51 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-[4-(furan-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 19604140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).