1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid

C30H54N2O5S — CID 135232401

IUPAC1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid
SMILESC/C(=C\CSCC(NC(=O)N1CCCC(C(=O)O)C1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C30H54N2O5S/c1-22(2)10-6-11-23(3)12-7-13-24(4)14-8-15-25(5)17-19-38-21-27(29(35)36)31-30(37)32-18-9-16-26(20-32)28(33)34/h17,22-24,26-27H,6-16,18-21H2,1-5H3,(H,31,37)(H,33,34)(H,35,36)/b25-17+
InChIKeySVZQRXCEOCDCKG-KOEQRZSOSA-N
MW554.84 g/mol
LogP7.06
Rot. Bonds19

About 1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid

1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 135232401) has the molecular formula C30H54N2O5S and a molecular weight of 554.84 g/mol. Its IUPAC name is 1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID135232401
Molecular FormulaC30H54N2O5S
Molecular Weight554.84 g/mol
Exact Mass554.38
IUPAC Name1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid
SMILESC/C(=C\CSCC(NC(=O)N1CCCC(C(=O)O)C1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C30H54N2O5S/c1-22(2)10-6-11-23(3)12-7-13-24(4)14-8-15-25(5)17-19-38-21-27(29(35)36)31-30(37)32-18-9-16-26(20-32)28(33)34/h17,22-24,26-27H,6-16,18-21H2,1-5H3,(H,31,37)(H,33,34)(H,35,36)/b25-17+
InChIKeySVZQRXCEOCDCKG-KOEQRZSOSA-N
XLogP7.06
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.84
LogP ≤ 57.06
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

2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
CID 135232003
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-[(2-acetyl-4-hydroxypyrrolidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;2-[(3-acetylpiperidine-1-carbonyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate;(2R)-2-[[5-acetyl-4-(trifluoromethyl)pyrimidin-2-yl]carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid;N-[3-oxo-1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutan-2-yl]piperidine-1-carboxamide
CID 157391965
2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
CID 58167611
(3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 104863169
5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid
CID 158960406
(3R)-1-(5-methylhexylcarbamoyl)piperidine-3-carboxylic acid
CID 113287747
methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
CID 146298849
2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid
CID 76691913
(2S)-2-[(3-carbamoylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61185431
(3S)-1-(1-cyclopropylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 81125514

Frequently Asked Questions

What is the IUPAC name of 1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid (CID 135232401) is 1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid is C/C(=C\CSCC(NC(=O)N1CCCC(C(=O)O)C1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is SVZQRXCEOCDCKG-KOEQRZSOSA-N. The full InChI is InChI=1S/C30H54N2O5S/c1-22(2)10-6-11-23(3)12-7-13-24(4)14-8-15-25(5)17-19-38-21-27(29(35)36)31-30(37)32-18-9-16-26(20-32)28(33)34/h17,22-24,26-27H,6-16,18-21H2,1-5H3,(H,31,37)(H,33,34)(H,35,36)/b25-17+.
What are the key properties of 1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid?
1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 554.84 g/mol, XLogP of 7.06, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 135232401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).