6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid

C22H31NO5S2 — CID 162815781

IUPAC6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid
SMILESCCCC(SSCC(NC(C)=O)C(=O)O)c1cc(C)ccc1C=CCCCC(=O)O
InChIInChI=1S/C22H31NO5S2/c1-4-8-20(30-29-14-19(22(27)28)23-16(3)24)18-13-15(2)11-12-17(18)9-6-5-7-10-21(25)26/h6,9,11-13,19-20H,4-5,7-8,10,14H2,1-3H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyIZPIIKDCVJWAGQ-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.08
Rot. Bonds14

About 6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid

6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid (PubChem CID 162815781) has the molecular formula C22H31NO5S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid.

Molecular Properties

Compound Name6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid
PubChem CID162815781
Molecular FormulaC22H31NO5S2
Molecular Weight453.63 g/mol
Exact Mass453.16
IUPAC Name6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid
SMILESCCCC(SSCC(NC(C)=O)C(=O)O)c1cc(C)ccc1C=CCCCC(=O)O
InChIInChI=1S/C22H31NO5S2/c1-4-8-20(30-29-14-19(22(27)28)23-16(3)24)18-13-15(2)11-12-17(18)9-6-5-7-10-21(25)26/h6,9,11-13,19-20H,4-5,7-8,10,14H2,1-3H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyIZPIIKDCVJWAGQ-UHFFFAOYSA-N
XLogP5.08
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(E)-6-[2-[(E)-but-1-enyl]-5-methylphenyl]hex-5-enoic acid
CID 23760101
(E)-6-[2-[(E,3R)-3-hydroxybut-1-enyl]-4-methylphenyl]hex-5-enoic acid
CID 162902168
(E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid
CID 44605342
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid
CID 164519597
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
(2R)-2-acetamidopentanedioic acid
CID 161394708
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
(2R)-2-[(2-hydroxy-5-methylbenzoyl)amino]hexanedioic acid
CID 107831579
3-[2-carboxyethylsulfanyl-[2-[(E)-dodec-1-enyl]phenyl]methyl]sulfanylpropanoic acid
CID 14097583
(E)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 82076937
5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 171372505

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid?
The IUPAC name of 6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid (CID 162815781) is 6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid.
What is the SMILES notation for 6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid?
The canonical SMILES for 6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid is CCCC(SSCC(NC(C)=O)C(=O)O)c1cc(C)ccc1C=CCCCC(=O)O.
What is the InChIKey of 6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid?
The InChIKey is IZPIIKDCVJWAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5S2/c1-4-8-20(30-29-14-19(22(27)28)23-16(3)24)18-13-15(2)11-12-17(18)9-6-5-7-10-21(25)26/h6,9,11-13,19-20H,4-5,7-8,10,14H2,1-3H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid?
6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid has a molecular weight of 453.63 g/mol, XLogP of 5.08, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[(2-acetamido-2-carboxyethyl)disulfanyl]butyl]-4-methylphenyl]hex-5-enoic acid is sourced from PubChem (CID 162815781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).