2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid

C19H38N2O3S — CID 89495865

IUPAC2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid
SMILESNCCCCCCCCCCCCCCCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C19H38N2O3S/c20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(22)21-17(16-25)19(23)24/h17,25H,1-16,20H2,(H,21,22)(H,23,24)
InChIKeyRRLZJUFCLMHJEH-UHFFFAOYSA-N
MW374.59 g/mol
LogP3.91
Rot. Bonds18

About 2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid

2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid (PubChem CID 89495865) has the molecular formula C19H38N2O3S and a molecular weight of 374.59 g/mol. Its IUPAC name is 2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid
PubChem CID89495865
Molecular FormulaC19H38N2O3S
Molecular Weight374.59 g/mol
Exact Mass374.26
IUPAC Name2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid
SMILESNCCCCCCCCCCCCCCCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C19H38N2O3S/c20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(22)21-17(16-25)19(23)24/h17,25H,1-16,20H2,(H,21,22)(H,23,24)
InChIKeyRRLZJUFCLMHJEH-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

2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid
CID 89495820
2-(7-aminoheptanoylamino)-3-hydroxypropanoic acid
CID 61157743
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-(octadecanoylamino)-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175795913
18-[[(1S)-5-amino-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 177296826
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625

Frequently Asked Questions

What is the IUPAC name of 2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid (CID 89495865) is 2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid is NCCCCCCCCCCCCCCCC(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid?
The InChIKey is RRLZJUFCLMHJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O3S/c20-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18(22)21-17(16-25)19(23)24/h17,25H,1-16,20H2,(H,21,22)(H,23,24).
What are the key properties of 2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid?
2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic 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 2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 89495865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).