12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid

C30H58N4O6S2 — CID 89495848

IUPAC12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
SMILESNC(CSSCC(N)C(=O)NCCCCCCCCCCCC(=O)O)C(=O)NCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H58N4O6S2/c31-25(29(39)33-21-17-13-9-5-1-3-7-11-15-19-27(35)36)23-41-42-24-26(32)30(40)34-22-18-14-10-6-2-4-8-12-16-20-28(37)38/h25-26H,1-24,31-32H2,(H,33,39)(H,34,40)(H,35,36)(H,37,38)
InChIKeyRRJNVEWCEGZLRU-UHFFFAOYSA-N
MW634.95 g/mol
LogP5.23
Rot. Bonds31

About 12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid

12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid (PubChem CID 89495848) has the molecular formula C30H58N4O6S2 and a molecular weight of 634.95 g/mol. Its IUPAC name is 12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid.

Molecular Properties

Compound Name12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
PubChem CID89495848
Molecular FormulaC30H58N4O6S2
Molecular Weight634.95 g/mol
Exact Mass634.38
IUPAC Name12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
SMILESNC(CSSCC(N)C(=O)NCCCCCCCCCCCC(=O)O)C(=O)NCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H58N4O6S2/c31-25(29(39)33-21-17-13-9-5-1-3-7-11-15-19-27(35)36)23-41-42-24-26(32)30(40)34-22-18-14-10-6-2-4-8-12-16-20-28(37)38/h25-26H,1-24,31-32H2,(H,33,39)(H,34,40)(H,35,36)(H,37,38)
InChIKeyRRJNVEWCEGZLRU-UHFFFAOYSA-N
XLogP5.23
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.95
LogP ≤ 55.23
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 12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

14-[[2-amino-3-[[2-amino-3-(13-carboxytridecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]tetradecanoic acid
CID 129089504
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 12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid?
The IUPAC name of 12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid (CID 89495848) is 12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid.
What is the SMILES notation for 12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid?
The canonical SMILES for 12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid is NC(CSSCC(N)C(=O)NCCCCCCCCCCCC(=O)O)C(=O)NCCCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid?
The InChIKey is RRJNVEWCEGZLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N4O6S2/c31-25(29(39)33-21-17-13-9-5-1-3-7-11-15-19-27(35)36)23-41-42-24-26(32)30(40)34-22-18-14-10-6-2-4-8-12-16-20-28(37)38/h25-26H,1-24,31-32H2,(H,33,39)(H,34,40)(H,35,36)(H,37,38).
What are the key properties of 12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid?
12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid has a molecular weight of 634.95 g/mol, XLogP of 5.23, 31 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid is sourced from PubChem (CID 89495848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).