14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid

C34H66N4O6S2 — CID 129089504

IUPAC14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid
SMILESNC(CSSCC(N)C(=O)NCCCCCCCCCCCCCC(=O)O)C(=O)NCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C34H66N4O6S2/c35-29(33(43)37-25-21-17-13-9-5-1-3-7-11-15-19-23-31(39)40)27-45-46-28-30(36)34(44)38-26-22-18-14-10-6-2-4-8-12-16-20-24-32(41)42/h29-30H,1-28,35-36H2,(H,37,43)(H,38,44)(H,39,40)(H,41,42)
InChIKeySRHDLPMLSXNLPI-UHFFFAOYSA-N
MW691.06 g/mol
LogP6.79
Rot. Bonds35

About 14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid

14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid (PubChem CID 129089504) has the molecular formula C34H66N4O6S2 and a molecular weight of 691.06 g/mol. Its IUPAC name is 14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid.

Molecular Properties

Compound Name14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid
PubChem CID129089504
Molecular FormulaC34H66N4O6S2
Molecular Weight691.06 g/mol
Exact Mass690.44
IUPAC Name14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid
SMILESNC(CSSCC(N)C(=O)NCCCCCCCCCCCCCC(=O)O)C(=O)NCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C34H66N4O6S2/c35-29(33(43)37-25-21-17-13-9-5-1-3-7-11-15-19-23-31(39)40)27-45-46-28-30(36)34(44)38-26-22-18-14-10-6-2-4-8-12-16-20-24-32(41)42/h29-30H,1-28,35-36H2,(H,37,43)(H,38,44)(H,39,40)(H,41,42)
InChIKeySRHDLPMLSXNLPI-UHFFFAOYSA-N
XLogP6.79
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.06
LogP ≤ 56.79
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 14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 89495848
8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid
CID 89495837
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 14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid?
The IUPAC name of 14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid (CID 129089504) is 14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid.
What is the SMILES notation for 14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid?
The canonical SMILES for 14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid is NC(CSSCC(N)C(=O)NCCCCCCCCCCCCCC(=O)O)C(=O)NCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid?
The InChIKey is SRHDLPMLSXNLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66N4O6S2/c35-29(33(43)37-25-21-17-13-9-5-1-3-7-11-15-19-23-31(39)40)27-45-46-28-30(36)34(44)38-26-22-18-14-10-6-2-4-8-12-16-20-24-32(41)42/h29-30H,1-28,35-36H2,(H,37,43)(H,38,44)(H,39,40)(H,41,42).
What are the key properties of 14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid?
14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid has a molecular weight of 691.06 g/mol, XLogP of 6.79, 35 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid is sourced from PubChem (CID 129089504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).