16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid

C19H38N2O3S — CID 53362588

IUPAC16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid
SMILESNC(CS)C(=O)NCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C19H38N2O3S/c20-17(16-25)19(24)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(22)23/h17,25H,1-16,20H2,(H,21,24)(H,22,23)
InChIKeyXXNVPKGOJYKENE-UHFFFAOYSA-N
MW374.59 g/mol
LogP3.91
Rot. Bonds18

About 16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid

16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid (PubChem CID 53362588) has the molecular formula C19H38N2O3S and a molecular weight of 374.59 g/mol. Its IUPAC name is 16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid.

Molecular Properties

Compound Name16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid
PubChem CID53362588
Molecular FormulaC19H38N2O3S
Molecular Weight374.59 g/mol
Exact Mass374.26
IUPAC Name16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid
SMILESNC(CS)C(=O)NCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C19H38N2O3S/c20-17(16-25)19(24)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(22)23/h17,25H,1-16,20H2,(H,21,24)(H,22,23)
InChIKeyXXNVPKGOJYKENE-UHFFFAOYSA-N
XLogP3.91
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoic acid
CID 175962096
18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid
CID 89495873
methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate
CID 123593299
12-[[2-amino-3-[[2-amino-3-(11-carboxyundecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 89495848
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
7-[[(2R)-2-aminopentanoyl]amino]heptanoic acid
CID 103869350
6-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103868717
(2S)-2-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]hexanoic acid
CID 51356146
5-[(2-amino-3-methoxypropanoyl)amino]pentanoic acid
CID 81088250
12-[[2-amino-3-[[2-amino-3-(dodecylamino)-3-oxopropyl]disulfanyl]propanoyl]amino]dodecanoic acid
CID 129089614
4-(2,3-diaminopropanoylamino)butanoic acid
CID 123677811

Frequently Asked Questions

What is the IUPAC name of 16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid?
The IUPAC name of 16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid (CID 53362588) is 16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid.
What is the SMILES notation for 16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid?
The canonical SMILES for 16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid is NC(CS)C(=O)NCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid?
The InChIKey is XXNVPKGOJYKENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O3S/c20-17(16-25)19(24)21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(22)23/h17,25H,1-16,20H2,(H,21,24)(H,22,23).
What are the key properties of 16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid?
16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid has a molecular weight of 374.59 g/mol, XLogP of 3.91, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid is sourced from PubChem (CID 53362588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).