methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate

C35H58N2O6S — CID 172994537

IUPACmethyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)C(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)NC(C)=O
InChIInChI=1S/C35H58N2O6S/c1-24(2)11-8-12-25(3)13-9-14-26(4)15-10-16-27(5)19-20-44-23-31(36-28(6)38)34(41)37-30(35(42)43-7)21-29-17-18-32(39)33(40)22-29/h17-19,22,24-26,30-31,39-40H,8-16,20-21,23H2,1-7H3,(H,36,38)(H,37,41)/b27-19+
InChIKeyMMKWZAYDWLLPRT-ZXVVBBHZSA-N
MW634.92 g/mol
LogP6.92
Rot. Bonds22

About methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate

methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 172994537) has the molecular formula C35H58N2O6S and a molecular weight of 634.92 g/mol. Its IUPAC name is methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID172994537
Molecular FormulaC35H58N2O6S
Molecular Weight634.92 g/mol
Exact Mass634.40
IUPAC Namemethyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)C(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)NC(C)=O
InChIInChI=1S/C35H58N2O6S/c1-24(2)11-8-12-25(3)13-9-14-26(4)15-10-16-27(5)19-20-44-23-31(36-28(6)38)34(41)37-30(35(42)43-7)21-29-17-18-32(39)33(40)22-29/h17-19,22,24-26,30-31,39-40H,8-16,20-21,23H2,1-7H3,(H,36,38)(H,37,41)/b27-19+
InChIKeyMMKWZAYDWLLPRT-ZXVVBBHZSA-N
XLogP6.92
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.92
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate with MolForge

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Related Compounds

methyl 2-[(5-hydroxy-4-oxopentanoyl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
CID 122606179
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 25194669
methyl 2-[bis(2-methoxy-2-oxoethyl)carbamoylamino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoate
CID 146298849
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
4-[[(1S)-1-carboxy-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylethyl]amino]-4-oxobutanoic acid
CID 52938613
5-acetamido-4-oxo-2-[[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylmethyl]heptanedioic acid
CID 158960406
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoylamino)propanoate
CID 70493961
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
2-acetamido-3-(3,4-dihydroxyphenyl)propanamide
CID 10466712
2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
CID 58167611

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate (CID 172994537) is methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate is COC(=O)C(Cc1ccc(O)c(O)c1)NC(=O)C(CSC/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)NC(C)=O.
What is the InChIKey of methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is MMKWZAYDWLLPRT-ZXVVBBHZSA-N. The full InChI is InChI=1S/C35H58N2O6S/c1-24(2)11-8-12-25(3)13-9-14-26(4)15-10-16-27(5)19-20-44-23-31(36-28(6)38)34(41)37-30(35(42)43-7)21-29-17-18-32(39)33(40)22-29/h17-19,22,24-26,30-31,39-40H,8-16,20-21,23H2,1-7H3,(H,36,38)(H,37,41)/b27-19+.
What are the key properties of methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 634.92 g/mol, XLogP of 6.92, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-acetamido-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 172994537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).