2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid

C27H25NO5S2 — CID 13322382

IUPAC2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid
SMILESO=C(SCC(SC(=O)c1ccccc1)C(=O)NC(CCc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H25NO5S2/c29-24(28-22(25(30)31)17-16-19-10-4-1-5-11-19)23(35-27(33)21-14-8-3-9-15-21)18-34-26(32)20-12-6-2-7-13-20/h1-15,22-23H,16-18H2,(H,28,29)(H,30,31)
InChIKeyBYMJIIIGYNEDRI-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.70
Rot. Bonds11

About 2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid

2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid (PubChem CID 13322382) has the molecular formula C27H25NO5S2 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid
PubChem CID13322382
Molecular FormulaC27H25NO5S2
Molecular Weight507.63 g/mol
Exact Mass507.12
IUPAC Name2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid
SMILESO=C(SCC(SC(=O)c1ccccc1)C(=O)NC(CCc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C27H25NO5S2/c29-24(28-22(25(30)31)17-16-19-10-4-1-5-11-19)23(35-27(33)21-14-8-3-9-15-21)18-34-26(32)20-12-6-2-7-13-20/h1-15,22-23H,16-18H2,(H,28,29)(H,30,31)
InChIKeyBYMJIIIGYNEDRI-UHFFFAOYSA-N
XLogP4.70
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]hexanoic acid
CID 88695667
(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid
CID 18596167
(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid
CID 54176724
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-benzoylsulfanyl-2-(3-phenylpropanoylamino)acetic acid
CID 22791860
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-phenylbutanoic acid
CID 104983349
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]-4-hydroxybutanoic acid
CID 107825099

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid?
The IUPAC name of 2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid (CID 13322382) is 2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for 2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid?
The canonical SMILES for 2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid is O=C(SCC(SC(=O)c1ccccc1)C(=O)NC(CCc1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid?
The InChIKey is BYMJIIIGYNEDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5S2/c29-24(28-22(25(30)31)17-16-19-10-4-1-5-11-19)23(35-27(33)21-14-8-3-9-15-21)18-34-26(32)20-12-6-2-7-13-20/h1-15,22-23H,16-18H2,(H,28,29)(H,30,31).
What are the key properties of 2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid?
2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid has a molecular weight of 507.63 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 13322382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).