2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid

C24H48N2O3S — CID 130455614

IUPAC2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCCCCCCCCCCCCCCCCCN)C(=O)O
InChIInChI=1S/C24H48N2O3S/c1-30-21-19-22(24(28)29)26-23(27)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20-25/h22H,2-21,25H2,1H3,(H,26,27)(H,28,29)
InChIKeyDSVYCEHFYWIWIA-UHFFFAOYSA-N
MW444.73 g/mol
LogP5.90
Rot. Bonds23

About 2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid

2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 130455614) has the molecular formula C24H48N2O3S and a molecular weight of 444.73 g/mol. Its IUPAC name is 2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
PubChem CID130455614
Molecular FormulaC24H48N2O3S
Molecular Weight444.73 g/mol
Exact Mass444.34
IUPAC Name2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCCCCCCCCCCCCCCCCCN)C(=O)O
InChIInChI=1S/C24H48N2O3S/c1-30-21-19-22(24(28)29)26-23(27)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20-25/h22H,2-21,25H2,1H3,(H,26,27)(H,28,29)
InChIKeyDSVYCEHFYWIWIA-UHFFFAOYSA-N
XLogP5.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate
CID 86585326
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
CID 130455615
2-(6-aminohexanoylamino)pentanedioic acid;ethane
CID 142985665
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
(2S)-2-(5-aminopentanoylamino)pentanoic acid
CID 103869799
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 51037326
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100

Frequently Asked Questions

What is the IUPAC name of 2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid (CID 130455614) is 2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CCCCCCCCCCCCCCCCCCN)C(=O)O.
What is the InChIKey of 2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is DSVYCEHFYWIWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2O3S/c1-30-21-19-22(24(28)29)26-23(27)18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20-25/h22H,2-21,25H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid?
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 444.73 g/mol, XLogP of 5.90, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 130455614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).