(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid

C30H25NO5S2 — CID 18596167

IUPAC(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid
SMILESO=C(SCC(SC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)c1ccccc1
InChIInChI=1S/C30H25NO5S2/c32-27(31-25(28(33)34)18-20-15-16-21-9-7-8-14-24(21)17-20)26(38-30(36)23-12-5-2-6-13-23)19-37-29(35)22-10-3-1-4-11-22/h1-17,25-26H,18-19H2,(H,31,32)(H,33,34)/t25-,26?/m0/s1
InChIKeyQJVIXGLAOGSCQA-PMCHYTPCSA-N
MW543.67 g/mol
LogP5.47
Rot. Bonds10

About (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 18596167) has the molecular formula C30H25NO5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid
PubChem CID18596167
Molecular FormulaC30H25NO5S2
Molecular Weight543.67 g/mol
Exact Mass543.12
IUPAC Name(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid
SMILESO=C(SCC(SC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)c1ccccc1
InChIInChI=1S/C30H25NO5S2/c32-27(31-25(28(33)34)18-20-15-16-21-9-7-8-14-24(21)17-20)26(38-30(36)23-12-5-2-6-13-23)19-37-29(35)22-10-3-1-4-11-22/h1-17,25-26H,18-19H2,(H,31,32)(H,33,34)/t25-,26?/m0/s1
InChIKeyQJVIXGLAOGSCQA-PMCHYTPCSA-N
XLogP5.47
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 55.47
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

2-[2,3-bis(benzoylsulfanyl)propanoylamino]-4-phenylbutanoic acid
CID 13322382
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
CID 139753313
(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]butanoic acid
CID 58697721
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-2-[[(2R)-2-benzamido-3-naphthalen-2-ylpropanoyl]amino]propanoic acid
CID 71136157
(2R)-2-(carbazole-9-carbonylamino)-3-naphthalen-2-ylpropanoic acid
CID 147501226
3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid
CID 139824276
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
CID 139824278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid (CID 18596167) is (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid is O=C(SCC(SC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is QJVIXGLAOGSCQA-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H25NO5S2/c32-27(31-25(28(33)34)18-20-15-16-21-9-7-8-14-24(21)17-20)26(38-30(36)23-12-5-2-6-13-23)19-37-29(35)22-10-3-1-4-11-22/h1-17,25-26H,18-19H2,(H,31,32)(H,33,34)/t25-,26?/m0/s1.
What are the key properties of (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid?
(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 543.67 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 18596167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).