10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen

C33H63NO5S — CID 167642969

IUPAC10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen
SMILESC/C(=C\CSCC(NC(=O)CCCCCCCCC(=O)O)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.[H][H]
InChIInChI=1S/C33H61NO5S.H2/c1-26(2)15-12-16-27(3)17-13-18-28(4)19-14-20-29(5)23-24-40-25-30(33(38)39)34-31(35)21-10-8-6-7-9-11-22-32(36)37;/h23,26-28,30H,6-22,24-25H2,1-5H3,(H,34,35)(H,36,37)(H,38,39);1H/b29-23+;
InChIKeyPKWNJTSXTOSJDY-BTCGTBLPSA-N
MW585.94 g/mol
LogP9.13
Rot. Bonds27

About 10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen

10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen (PubChem CID 167642969) has the molecular formula C33H63NO5S and a molecular weight of 585.94 g/mol. Its IUPAC name is 10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen.

Molecular Properties

Compound Name10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen
PubChem CID167642969
Molecular FormulaC33H63NO5S
Molecular Weight585.94 g/mol
Exact Mass585.44
IUPAC Name10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen
SMILESC/C(=C\CSCC(NC(=O)CCCCCCCCC(=O)O)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.[H][H]
InChIInChI=1S/C33H61NO5S.H2/c1-26(2)15-12-16-27(3)17-13-18-28(4)19-14-20-29(5)23-24-40-25-30(33(38)39)34-31(35)21-10-8-6-7-9-11-22-32(36)37;/h23,26-28,30H,6-22,24-25H2,1-5H3,(H,34,35)(H,36,37)(H,38,39);1H/b29-23+;
InChIKeyPKWNJTSXTOSJDY-BTCGTBLPSA-N
XLogP9.13
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.94
LogP ≤ 59.13
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'}

Analyze 10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid
CID 52938613
2-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
CID 135232003
methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
CID 122606179
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
2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid
CID 135231920
2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
CID 58167611
2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid
CID 76691913
(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
CID 89028198
(2R)-2-(hexanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 146358950
3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
CID 58167557
methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
CID 146298849

Frequently Asked Questions

What is the IUPAC name of 10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen?
The IUPAC name of 10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen (CID 167642969) is 10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen.
What is the SMILES notation for 10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen?
The canonical SMILES for 10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen is C/C(=C\CSCC(NC(=O)CCCCCCCCC(=O)O)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.[H][H].
What is the InChIKey of 10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen?
The InChIKey is PKWNJTSXTOSJDY-BTCGTBLPSA-N. The full InChI is InChI=1S/C33H61NO5S.H2/c1-26(2)15-12-16-27(3)17-13-18-28(4)19-14-20-29(5)23-24-40-25-30(33(38)39)34-31(35)21-10-8-6-7-9-11-22-32(36)37;/h23,26-28,30H,6-22,24-25H2,1-5H3,(H,34,35)(H,36,37)(H,38,39);1H/b29-23+;.
What are the key properties of 10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen?
10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen has a molecular weight of 585.94 g/mol, XLogP of 9.13, 27 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-10-oxodecanoic acid;molecular hydrogen is sourced from PubChem (CID 167642969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).