2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid

C24H47NO2S — CID 135232003

IUPAC2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
SMILESCNC(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O
InChIInChI=1S/C24H47NO2S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-28-18-23(25-6)24(26)27/h16,19-21,23,25H,7-15,17-18H2,1-6H3,(H,26,27)/b22-16+
InChIKeyDWTCDSGVISOITO-CJLVFECKSA-N
MW413.71 g/mol
LogP6.78
Rot. Bonds18

About 2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid

2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (PubChem CID 135232003) has the molecular formula C24H47NO2S and a molecular weight of 413.71 g/mol. Its IUPAC name is 2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
PubChem CID135232003
Molecular FormulaC24H47NO2S
Molecular Weight413.71 g/mol
Exact Mass413.33
IUPAC Name2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
SMILESCNC(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O
InChIInChI=1S/C24H47NO2S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-28-18-23(25-6)24(26)27/h16,19-21,23,25H,7-15,17-18H2,1-6H3,(H,26,27)/b22-16+
InChIKeyDWTCDSGVISOITO-CJLVFECKSA-N
XLogP6.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.71
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid
CID 52938613
10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen
CID 167642969
2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid
CID 76691913
2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
CID 58167611
5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid
CID 158960406
1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid
CID 135232401
3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
CID 58167557
methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
CID 122606179
methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
CID 146298849
(2S)-3-sulfanyl-2-(3,7,11,15-tetramethylhexadec-2-enylamino)propanoic acid
CID 91537464
4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal
CID 134568341
3-oxo-5-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-4-(1,3-thiazol-2-ylamino)pentanamide
CID 58167743

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The IUPAC name of 2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (CID 135232003) is 2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The canonical SMILES for 2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is CNC(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O.
What is the InChIKey of 2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
The InChIKey is DWTCDSGVISOITO-CJLVFECKSA-N. The full InChI is InChI=1S/C24H47NO2S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-28-18-23(25-6)24(26)27/h16,19-21,23,25H,7-15,17-18H2,1-6H3,(H,26,27)/b22-16+.
What are the key properties of 2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?
2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid has a molecular weight of 413.71 g/mol, XLogP of 6.78, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 135232003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).