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

C30H60N4O4S2 — CID 129089614

IUPAC12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
SMILESCCCCCCCCCCCCNC(=O)C(N)CSSCC(N)C(=O)NCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H60N4O4S2/c1-2-3-4-5-6-7-10-13-16-19-22-33-29(37)26(31)24-39-40-25-27(32)30(38)34-23-20-17-14-11-8-9-12-15-18-21-28(35)36/h26-27H,2-25,31-32H2,1H3,(H,33,37)(H,34,38)(H,35,36)
InChIKeySKNHXHYEDVLOGA-UHFFFAOYSA-N
MW604.97 g/mol
LogP6.16
Rot. Bonds30

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

12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid (PubChem CID 129089614) has the molecular formula C30H60N4O4S2 and a molecular weight of 604.97 g/mol. Its IUPAC name is 12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid.

Molecular Properties

Compound Name12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
PubChem CID129089614
Molecular FormulaC30H60N4O4S2
Molecular Weight604.97 g/mol
Exact Mass604.41
IUPAC Name12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
SMILESCCCCCCCCCCCCNC(=O)C(N)CSSCC(N)C(=O)NCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H60N4O4S2/c1-2-3-4-5-6-7-10-13-16-19-22-33-29(37)26(31)24-39-40-25-27(32)30(38)34-23-20-17-14-11-8-9-12-15-18-21-28(35)36/h26-27H,2-25,31-32H2,1H3,(H,33,37)(H,34,38)(H,35,36)
InChIKeySKNHXHYEDVLOGA-UHFFFAOYSA-N
XLogP6.16
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.97
LogP ≤ 56.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic 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
8-[[2-amino-3-[[2-amino-3-(7-carboxyheptylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]octanoic acid
CID 89495837
7-[[(2R)-2-aminopentanoyl]amino]heptanoic acid
CID 103869350
6-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103868717
(3S)-3-amino-4-(nonylamino)-4-oxobutanoic acid
CID 87588686
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(3S)-3-amino-4-(octadecylamino)-4-oxobutanoic acid
CID 87319026
4-(2-aminohexanoylamino)butanoic acid
CID 61157473
16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid
CID 53362588
(E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide
CID 89228660
(2R)-2-amino-N-tetradecylbutanamide
CID 158842614

Frequently Asked Questions

What is the IUPAC name of 12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid?
The IUPAC name of 12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid (CID 129089614) is 12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid.
What is the SMILES notation for 12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid?
The canonical SMILES for 12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid is CCCCCCCCCCCCNC(=O)C(N)CSSCC(N)C(=O)NCCCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid?
The InChIKey is SKNHXHYEDVLOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N4O4S2/c1-2-3-4-5-6-7-10-13-16-19-22-33-29(37)26(31)24-39-40-25-27(32)30(38)34-23-20-17-14-11-8-9-12-15-18-21-28(35)36/h26-27H,2-25,31-32H2,1H3,(H,33,37)(H,34,38)(H,35,36).
What are the key properties of 12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid?
12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid has a molecular weight of 604.97 g/mol, XLogP of 6.16, 30 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid is sourced from PubChem (CID 129089614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).