2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide

C23H47N3O4S — CID 87411452

IUPAC2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(N)=O.NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C18H37NO.C5H10N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-3(2-11)5(10)7-1-4(8)9/h2-17H2,1H3,(H2,19,20);3,11H,1-2,6H2,(H,7,10)(H,8,9)
InChIKeyQYNXJGODFMHPRV-UHFFFAOYSA-N
MW461.71 g/mol
LogP4.18
Rot. Bonds20

About 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide

2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide (PubChem CID 87411452) has the molecular formula C23H47N3O4S and a molecular weight of 461.71 g/mol. Its IUPAC name is 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide.

Molecular Properties

Compound Name2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide
PubChem CID87411452
Molecular FormulaC23H47N3O4S
Molecular Weight461.71 g/mol
Exact Mass461.33
IUPAC Name2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(N)=O.NC(CS)C(=O)NCC(=O)O
InChIInChI=1S/C18H37NO.C5H10N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-3(2-11)5(10)7-1-4(8)9/h2-17H2,1H3,(H2,19,20);3,11H,1-2,6H2,(H,7,10)(H,8,9)
InChIKeyQYNXJGODFMHPRV-UHFFFAOYSA-N
XLogP4.18
TPSA135.51 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.71
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid
CID 53362588
2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 122705193
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoic acid
CID 175962096
dodecanamide;hexanoic acid
CID 19807771
dodecanamide;dodecanoic acid
CID 23079031
2-[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]propanoylamino]acetic acid
CID 18254493
tetrapentacontanamide
CID 139682680
nonacosanamide
CID 21105912
tetradecanamide
CID 175692014
(2S)-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 14128697
2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18257188
2-[[(2R)-2-amino-3-pentadecan-8-ylsulfinylpropanoyl]amino]acetic acid
CID 146614119

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide?
The IUPAC name of 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide (CID 87411452) is 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide.
What is the SMILES notation for 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide?
The canonical SMILES for 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide is CCCCCCCCCCCCCCCCCC(N)=O.NC(CS)C(=O)NCC(=O)O.
What is the InChIKey of 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide?
The InChIKey is QYNXJGODFMHPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO.C5H10N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-3(2-11)5(10)7-1-4(8)9/h2-17H2,1H3,(H2,19,20);3,11H,1-2,6H2,(H,7,10)(H,8,9).
What are the key properties of 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide?
2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide has a molecular weight of 461.71 g/mol, XLogP of 4.18, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-sulfanylpropanoyl)amino]acetic acid;octadecanamide is sourced from PubChem (CID 87411452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).