2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid

C19H36INO3S — CID 130457024

IUPAC2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid
SMILESO=C(CCCCCCCCCCCCCCI)NC(CCS)C(=O)O
InChIInChI=1S/C19H36INO3S/c20-15-12-10-8-6-4-2-1-3-5-7-9-11-13-18(22)21-17(14-16-25)19(23)24/h17,25H,1-16H2,(H,21,22)(H,23,24)
InChIKeyXNOQMYGHPIVHGL-UHFFFAOYSA-N
MW485.47 g/mol
LogP5.38
Rot. Bonds18

About 2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid

2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid (PubChem CID 130457024) has the molecular formula C19H36INO3S and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid
PubChem CID130457024
Molecular FormulaC19H36INO3S
Molecular Weight485.47 g/mol
Exact Mass485.15
IUPAC Name2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid
SMILESO=C(CCCCCCCCCCCCCCI)NC(CCS)C(=O)O
InChIInChI=1S/C19H36INO3S/c20-15-12-10-8-6-4-2-1-3-5-7-9-11-13-18(22)21-17(14-16-25)19(23)24/h17,25H,1-16H2,(H,21,22)(H,23,24)
InChIKeyXNOQMYGHPIVHGL-UHFFFAOYSA-N
XLogP5.38
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.47
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 88510287
(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 54099715
2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
CID 89495807
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
CID 155102669
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-2-(7-sulfanylheptanoylamino)butanoic acid
CID 155171272
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
CID 140657755
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-iodo-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387749

Frequently Asked Questions

What is the IUPAC name of 2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid?
The IUPAC name of 2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid (CID 130457024) is 2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid?
The canonical SMILES for 2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid is O=C(CCCCCCCCCCCCCCI)NC(CCS)C(=O)O.
What is the InChIKey of 2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid?
The InChIKey is XNOQMYGHPIVHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36INO3S/c20-15-12-10-8-6-4-2-1-3-5-7-9-11-13-18(22)21-17(14-16-25)19(23)24/h17,25H,1-16H2,(H,21,22)(H,23,24).
What are the key properties of 2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid?
2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid has a molecular weight of 485.47 g/mol, XLogP of 5.38, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid is sourced from PubChem (CID 130457024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).