3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid

C30H55NO4S — CID 159734649

IUPAC3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid
SMILESCC(=O)CCC(=O)NC(C(=O)O)C(C)(C)SC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C30H55NO4S/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-36-30(7,8)28(29(34)35)31-27(33)19-18-26(6)32/h20,22-24,28H,9-19,21H2,1-8H3,(H,31,33)(H,34,35)/b25-20+
InChIKeyNSCJTXUAVXEJES-LKUDQCMESA-N
MW525.84 g/mol
LogP7.82
Rot. Bonds21

About 3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid

3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid (PubChem CID 159734649) has the molecular formula C30H55NO4S and a molecular weight of 525.84 g/mol. Its IUPAC name is 3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid
PubChem CID159734649
Molecular FormulaC30H55NO4S
Molecular Weight525.84 g/mol
Exact Mass525.39
IUPAC Name3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid
SMILESCC(=O)CCC(=O)NC(C(=O)O)C(C)(C)SC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C30H55NO4S/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-36-30(7,8)28(29(34)35)31-27(33)19-18-26(6)32/h20,22-24,28H,9-19,21H2,1-8H3,(H,31,33)(H,34,35)/b25-20+
InChIKeyNSCJTXUAVXEJES-LKUDQCMESA-N
XLogP7.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.84
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(3-carboxypropanoylamino)-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid
CID 135231920
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-3-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoate
CID 135231735
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-(methylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
CID 135232003
indigane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174327196
germane;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
CID 174380036
CID 170924185
CID 170924185
lithium;(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid;bromide
CID 174970117
(E)-2,2,5,9,13-pentamethyltetradec-4-ene
CID 58883085
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid
CID 158960406

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid?
The IUPAC name of 3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid (CID 159734649) is 3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid.
What is the SMILES notation for 3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid?
The canonical SMILES for 3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid is CC(=O)CCC(=O)NC(C(=O)O)C(C)(C)SC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid?
The InChIKey is NSCJTXUAVXEJES-LKUDQCMESA-N. The full InChI is InChI=1S/C30H55NO4S/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-36-30(7,8)28(29(34)35)31-27(33)19-18-26(6)32/h20,22-24,28H,9-19,21H2,1-8H3,(H,31,33)(H,34,35)/b25-20+.
What are the key properties of 3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid?
3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid has a molecular weight of 525.84 g/mol, XLogP of 7.82, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-oxopentanoylamino)-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylbutanoic acid is sourced from PubChem (CID 159734649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).