prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H23NO5S — CID 90160706

IUPACprop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCOC(=O)[C@H](CSCCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5S/c1-5-7-18-11(16)10(9-20-8-6-15)14-12(17)19-13(2,3)4/h5,10,15H,1,6-9H2,2-4H3,(H,14,17)/t10-/m0/s1
InChIKeyCFHBBOYRZREQTO-JTQLQIEISA-N
MW305.40 g/mol
LogP1.33
Rot. Bonds8

About prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 90160706) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID90160706
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Nameprop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCOC(=O)[C@H](CSCCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5S/c1-5-7-18-11(16)10(9-20-8-6-15)14-12(17)19-13(2,3)4/h5,10,15H,1,6-9H2,2-4H3,(H,14,17)/t10-/m0/s1
InChIKeyCFHBBOYRZREQTO-JTQLQIEISA-N
XLogP1.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl (2R)-3-but-3-enylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102416479
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-prop-2-enoxypropyl]sulfanylethyl hexadecanoate
CID 90146135
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10539205
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid
CID 100963996
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enylsulfanylpropanoic acid
CID 20765238
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 102583996
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 90160706) is prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=CCOC(=O)[C@H](CSCCO)NC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CFHBBOYRZREQTO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO5S/c1-5-7-18-11(16)10(9-20-8-6-15)14-12(17)19-13(2,3)4/h5,10,15H,1,6-9H2,2-4H3,(H,14,17)/t10-/m0/s1.
What are the key properties of prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 305.40 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 90160706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).