4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid

C23H41NO5S — CID 54033816

IUPAC4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid
SMILESCCCCCCCCCCCCC=CC(CCC(=O)O)SCCC(=O)NCC(=O)O
InChIInChI=1S/C23H41NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(15-16-22(26)27)30-18-17-21(25)24-19-23(28)29/h13-14,20H,2-12,15-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyLHNCWUHAKWEGLP-UHFFFAOYSA-N
MW443.65 g/mol
LogP5.41
Rot. Bonds21

About 4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid

4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid (PubChem CID 54033816) has the molecular formula C23H41NO5S and a molecular weight of 443.65 g/mol. Its IUPAC name is 4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid.

Molecular Properties

Compound Name4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid
PubChem CID54033816
Molecular FormulaC23H41NO5S
Molecular Weight443.65 g/mol
Exact Mass443.27
IUPAC Name4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid
SMILESCCCCCCCCCCCCC=CC(CCC(=O)O)SCCC(=O)NCC(=O)O
InChIInChI=1S/C23H41NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(15-16-22(26)27)30-18-17-21(25)24-19-23(28)29/h13-14,20H,2-12,15-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyLHNCWUHAKWEGLP-UHFFFAOYSA-N
XLogP5.41
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.65
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(carboxymethylsulfanyl)octadec-5-enoic acid
CID 88647588
2-[[(Z)-octadec-9-enoyl]amino]acetic acid
CID 6436908
2-[[(Z)-octadec-11-enoyl]amino]acetic acid
CID 135240006
4-(1-hydroxyhexadec-3-en-2-ylsulfanyl)butanoic acid
CID 54423641
2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid
CID 5353808
(Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid
CID 88646756
2-[[(Z)-8-[(Z)-docos-13-enoyl]oxytetradec-9-enoyl]amino]acetic acid
CID 164501483
potassium;hydride;2-(octadecanoylamino)acetic acid
CID 174739574
sodium;2-(hexadecanoylamino)acetic acid;hydride
CID 173207705
2-[(E)-henicos-1-enyl]pentanedioic acid
CID 22912638
2-octadec-1-enylpentanedioic acid
CID 74003712
2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid
CID 164500425

Frequently Asked Questions

What is the IUPAC name of 4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid?
The IUPAC name of 4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid (CID 54033816) is 4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid.
What is the SMILES notation for 4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid?
The canonical SMILES for 4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid is CCCCCCCCCCCCC=CC(CCC(=O)O)SCCC(=O)NCC(=O)O.
What is the InChIKey of 4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid?
The InChIKey is LHNCWUHAKWEGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(15-16-22(26)27)30-18-17-21(25)24-19-23(28)29/h13-14,20H,2-12,15-19H2,1H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid?
4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid has a molecular weight of 443.65 g/mol, XLogP of 5.41, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(carboxymethylamino)-3-oxopropyl]sulfanyloctadec-5-enoic acid is sourced from PubChem (CID 54033816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).