8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid

C22H42N4O6S2 — CID 89495837

IUPAC8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid
SMILESNC(CSSCC(N)C(=O)NCCCCCCCC(=O)O)C(=O)NCCCCCCCC(=O)O
InChIInChI=1S/C22H42N4O6S2/c23-17(21(31)25-13-9-5-1-3-7-11-19(27)28)15-33-34-16-18(24)22(32)26-14-10-6-2-4-8-12-20(29)30/h17-18H,1-16,23-24H2,(H,25,31)(H,26,32)(H,27,28)(H,29,30)
InChIKeyYZBDRLVOYGXYFR-UHFFFAOYSA-N
MW522.73 g/mol
LogP2.11
Rot. Bonds23

About 8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid

8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid (PubChem CID 89495837) has the molecular formula C22H42N4O6S2 and a molecular weight of 522.73 g/mol. Its IUPAC name is 8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid.

Molecular Properties

Compound Name8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid
PubChem CID89495837
Molecular FormulaC22H42N4O6S2
Molecular Weight522.73 g/mol
Exact Mass522.25
IUPAC Name8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid
SMILESNC(CSSCC(N)C(=O)NCCCCCCCC(=O)O)C(=O)NCCCCCCCC(=O)O
InChIInChI=1S/C22H42N4O6S2/c23-17(21(31)25-13-9-5-1-3-7-11-19(27)28)15-33-34-16-18(24)22(32)26-14-10-6-2-4-8-12-20(29)30/h17-18H,1-16,23-24H2,(H,25,31)(H,26,32)(H,27,28)(H,29,30)
InChIKeyYZBDRLVOYGXYFR-UHFFFAOYSA-N
XLogP2.11
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 52.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid with MolForge

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Related Compounds

14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid
CID 129089504
12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 89495848
12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 129089614
16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid
CID 53362588
7-[[(2R)-2-aminopentanoyl]amino]heptanoic acid
CID 103869350
6-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103868717
18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid
CID 89495873
5-[(2-amino-3-methoxypropanoyl)amino]pentanoic acid
CID 81088250
4-(2,3-diaminopropanoylamino)butanoic acid
CID 123677811
7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
CID 119227388
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoic acid
CID 175962096
4-amino-5-(6-hydroxyhexylamino)-5-oxopentanoic acid
CID 107842457

Frequently Asked Questions

What is the IUPAC name of 8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid?
The IUPAC name of 8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid (CID 89495837) is 8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid.
What is the SMILES notation for 8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid?
The canonical SMILES for 8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid is NC(CSSCC(N)C(=O)NCCCCCCCC(=O)O)C(=O)NCCCCCCCC(=O)O.
What is the InChIKey of 8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid?
The InChIKey is YZBDRLVOYGXYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O6S2/c23-17(21(31)25-13-9-5-1-3-7-11-19(27)28)15-33-34-16-18(24)22(32)26-14-10-6-2-4-8-12-20(29)30/h17-18H,1-16,23-24H2,(H,25,31)(H,26,32)(H,27,28)(H,29,30).
What are the key properties of 8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid?
8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid has a molecular weight of 522.73 g/mol, XLogP of 2.11, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid is sourced from PubChem (CID 89495837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).