CID 131882838

C24H28K2N2O6S2 — CID 131882838

IUPAC—
SMILESO=C(CCc1ccccc1)N[C@@H](CSSC[C@H](NC(=O)CCc1ccccc1)C(=O)O)C(=O)O.[K].[K]
InChIInChI=1S/C24H28N2O6S2.2K/c27-21(13-11-17-7-3-1-4-8-17)25-19(23(29)30)15-33-34-16-20(24(31)32)26-22(28)14-12-18-9-5-2-6-10-18;;/h1-10,19-20H,11-16H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32);;/t19-,20-;;/m0../s1
InChIKeyCJZHBGONGFPUAA-TULUPMBKSA-N
MW582.83 g/mol
LogP2.01
Rot. Bonds15

About CID 131882838

CID 131882838 (PubChem CID 131882838) has the molecular formula C24H28K2N2O6S2 and a molecular weight of 582.83 g/mol.

Molecular Properties

Compound NameCID 131882838
PubChem CID131882838
Molecular FormulaC24H28K2N2O6S2
Molecular Weight582.83 g/mol
Exact Mass582.07
IUPAC Name—
SMILESO=C(CCc1ccccc1)N[C@@H](CSSC[C@H](NC(=O)CCc1ccccc1)C(=O)O)C(=O)O.[K].[K]
InChIInChI=1S/C24H28N2O6S2.2K/c27-21(13-11-17-7-3-1-4-8-17)25-19(23(29)30)15-33-34-16-20(24(31)32)26-22(28)14-12-18-9-5-2-6-10-18;;/h1-10,19-20H,11-16H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32);;/t19-,20-;;/m0../s1
InChIKeyCJZHBGONGFPUAA-TULUPMBKSA-N
XLogP2.01
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.83
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 59098389
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
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(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
(2R)-2-[3-(3-hydroxyphenyl)propanoylamino]pentanedioic acid
CID 25138178
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
(2S)-2-(3-methylsulfanylpropanoylamino)-4-phenylbutanoic acid
CID 104983106
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoic acid
CID 142026144
2-acetamido-3-(3-phenylpropanethioylsulfanyl)propanoic acid
CID 123713502

Frequently Asked Questions

What is the IUPAC name of CID 131882838?
The IUPAC name of CID 131882838 (CID 131882838) is not available.
What is the SMILES notation for CID 131882838?
The canonical SMILES for CID 131882838 is O=C(CCc1ccccc1)N[C@@H](CSSC[C@H](NC(=O)CCc1ccccc1)C(=O)O)C(=O)O.[K].[K].
What is the InChIKey of CID 131882838?
The InChIKey is CJZHBGONGFPUAA-TULUPMBKSA-N. The full InChI is InChI=1S/C24H28N2O6S2.2K/c27-21(13-11-17-7-3-1-4-8-17)25-19(23(29)30)15-33-34-16-20(24(31)32)26-22(28)14-12-18-9-5-2-6-10-18;;/h1-10,19-20H,11-16H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32);;/t19-,20-;;/m0../s1.
What are the key properties of CID 131882838?
CID 131882838 has a molecular weight of 582.83 g/mol, XLogP of 2.01, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131882838 is sourced from PubChem (CID 131882838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).