methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate

C19H35NO3S — CID 102264321

IUPACmethyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate
SMILESCCCCCCCCCC/C=C/CSC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C19H35NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-16-18(19(22)23-3)20-17(2)21/h13-14,18H,4-12,15-16H2,1-3H3,(H,20,21)/b14-13+/t18-/m0/s1
InChIKeyHTQQLLYMLFIQOW-JKGDOXCYSA-N
MW357.56 g/mol
LogP4.48
Rot. Bonds15

About methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate

methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate (PubChem CID 102264321) has the molecular formula C19H35NO3S and a molecular weight of 357.56 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate
PubChem CID102264321
Molecular FormulaC19H35NO3S
Molecular Weight357.56 g/mol
Exact Mass357.23
IUPAC Namemethyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate
SMILESCCCCCCCCCC/C=C/CSC[C@H](NC(C)=O)C(=O)OC
InChIInChI=1S/C19H35NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-16-18(19(22)23-3)20-17(2)21/h13-14,18H,4-12,15-16H2,1-3H3,(H,20,21)/b14-13+/t18-/m0/s1
InChIKeyHTQQLLYMLFIQOW-JKGDOXCYSA-N
XLogP4.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.48
H-Bond Donors ≤ 51
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

methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate
CID 102264328
methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
CID 126512520
methyl 2-acetamidooctanoate
CID 6429509
(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
CID 174959223
methyl (E,2R)-2-acetamidooct-4-enoate
CID 134967402
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
methyl (E,2R)-2-acetyloxyhexadec-3-enoate
CID 102491537
[(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
CID 142402364
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate (CID 102264321) is methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate is CCCCCCCCCC/C=C/CSC[C@H](NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate?
The InChIKey is HTQQLLYMLFIQOW-JKGDOXCYSA-N. The full InChI is InChI=1S/C19H35NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-24-16-18(19(22)23-3)20-17(2)21/h13-14,18H,4-12,15-16H2,1-3H3,(H,20,21)/b14-13+/t18-/m0/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate?
methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate has a molecular weight of 357.56 g/mol, XLogP of 4.48, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate is sourced from PubChem (CID 102264321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).