5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid

C30H53NO6S — CID 158960406

IUPAC5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)CC(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O
InChIInChI=1S/C30H53NO6S/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-38-20-26(30(36)37)18-28(33)27(19-29(34)35)31-25(6)32/h16,21-23,26-27H,7-15,17-20H2,1-6H3,(H,31,32)(H,34,35)(H,36,37)/b24-16+
InChIKeyQLTVUSIMIWRGAN-LFVJCYFKSA-N
MW555.82 g/mol
LogP6.74
Rot. Bonds23

About 5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid

5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid (PubChem CID 158960406) has the molecular formula C30H53NO6S and a molecular weight of 555.82 g/mol. Its IUPAC name is 5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid.

Molecular Properties

Compound Name5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid
PubChem CID158960406
Molecular FormulaC30H53NO6S
Molecular Weight555.82 g/mol
Exact Mass555.36
IUPAC Name5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid
SMILESCC(=O)NC(CC(=O)O)C(=O)CC(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O
InChIInChI=1S/C30H53NO6S/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-38-20-26(30(36)37)18-28(33)27(19-29(34)35)31-25(6)32/h16,21-23,26-27H,7-15,17-20H2,1-6H3,(H,31,32)(H,34,35)(H,36,37)/b24-16+
InChIKeyQLTVUSIMIWRGAN-LFVJCYFKSA-N
XLogP6.74
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.82
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid 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
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
methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
CID 122606179
4-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-ylamino]pent-4-enal
CID 134568341
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
(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
CID 89028198
methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
CID 146298849
methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 172994537

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid?
The IUPAC name of 5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid (CID 158960406) is 5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid.
What is the SMILES notation for 5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid?
The canonical SMILES for 5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid is CC(=O)NC(CC(=O)O)C(=O)CC(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)O.
What is the InChIKey of 5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid?
The InChIKey is QLTVUSIMIWRGAN-LFVJCYFKSA-N. The full InChI is InChI=1S/C30H53NO6S/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-38-20-26(30(36)37)18-28(33)27(19-29(34)35)31-25(6)32/h16,21-23,26-27H,7-15,17-20H2,1-6H3,(H,31,32)(H,34,35)(H,36,37)/b24-16+.
What are the key properties of 5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid?
5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid has a molecular weight of 555.82 g/mol, XLogP of 6.74, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid is sourced from PubChem (CID 158960406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).