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

C25H39NO4S — CID 102264328

IUPACmethyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate
SMILESCCCCCCCCCC/C=C/CSC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C25H39NO4S/c1-3-4-5-6-7-8-9-10-11-12-16-19-31-21-23(24(27)29-2)26-25(28)30-20-22-17-14-13-15-18-22/h12-18,23H,3-11,19-21H2,1-2H3,(H,26,28)/b16-12+/t23-/m0/s1
InChIKeyXDQACWRPHHDACD-DTPJYZGHSA-N
MW449.66 g/mol
LogP6.27
Rot. Bonds17

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

methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate (PubChem CID 102264328) has the molecular formula C25H39NO4S and a molecular weight of 449.66 g/mol. Its IUPAC name is methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate
PubChem CID102264328
Molecular FormulaC25H39NO4S
Molecular Weight449.66 g/mol
Exact Mass449.26
IUPAC Namemethyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate
SMILESCCCCCCCCCC/C=C/CSC[C@H](NC(=O)OCc1ccccc1)C(=O)OC
InChIInChI=1S/C25H39NO4S/c1-3-4-5-6-7-8-9-10-11-12-16-19-31-21-23(24(27)29-2)26-25(28)30-20-22-17-14-13-15-18-22/h12-18,23H,3-11,19-21H2,1-2H3,(H,26,28)/b16-12+/t23-/m0/s1
InChIKeyXDQACWRPHHDACD-DTPJYZGHSA-N
XLogP6.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.66
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-acetamido-3-[(E)-tridec-2-enyl]sulfanylpropanoate
CID 102264321
benzyl N-[(E)-heptadec-5-en-2-yl]carbamate
CID 102196542
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-[(E)-tridec-7-en-6-yl]carbamate
CID 102473068
methyl (2R)-3-[(E)-3-(butylamino)-3-oxoprop-1-enyl]sulfanyl-2-(phenylmethoxycarbonylamino)propanoate
CID 15364844
methyl (2S)-4-hexylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 101477331
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate (CID 102264328) is methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate is CCCCCCCCCC/C=C/CSC[C@H](NC(=O)OCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate?
The InChIKey is XDQACWRPHHDACD-DTPJYZGHSA-N. The full InChI is InChI=1S/C25H39NO4S/c1-3-4-5-6-7-8-9-10-11-12-16-19-31-21-23(24(27)29-2)26-25(28)30-20-22-17-14-13-15-18-22/h12-18,23H,3-11,19-21H2,1-2H3,(H,26,28)/b16-12+/t23-/m0/s1.
What are the key properties of methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate?
methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate has a molecular weight of 449.66 g/mol, XLogP of 6.27, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(E)-tridec-2-enyl]sulfanylpropanoate is sourced from PubChem (CID 102264328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).