ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate

C12H20N2O5S — CID 101414397

IUPACethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@H](/C=C/C=O)CSC
InChIInChI=1S/C12H20N2O5S/c1-4-18-11(16)13-14(12(17)19-5-2)10(9-20-3)7-6-8-15/h6-8,10H,4-5,9H2,1-3H3,(H,13,16)/b7-6+/t10-/m1/s1
InChIKeyBYKYEVGQYOYAEN-VQCYPWCPSA-N
MW304.37 g/mol
LogP1.59
Rot. Bonds7

About ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate

ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate (PubChem CID 101414397) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate
PubChem CID101414397
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Nameethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate
SMILESCCOC(=O)NN(C(=O)OCC)[C@H](/C=C/C=O)CSC
InChIInChI=1S/C12H20N2O5S/c1-4-18-11(16)13-14(12(17)19-5-2)10(9-20-3)7-6-8-15/h6-8,10H,4-5,9H2,1-3H3,(H,13,16)/b7-6+/t10-/m1/s1
InChIKeyBYKYEVGQYOYAEN-VQCYPWCPSA-N
XLogP1.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-5-oxopent-3-en-2-yl]carbamate
CID 101414382
ethyl N-(ethoxycarbonylamino)-N-[(2R)-3-oxobutan-2-yl]carbamate
CID 101184961
ethyl N-(ethoxycarbonylamino)-N-(2-methyl-4-oxopentan-3-yl)carbamate
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ethyl N-(ethoxycarbonylamino)-N-(1-oxo-1-phenylpropan-2-yl)carbamate
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ethyl N-(ethoxycarbonylamino)-N-oct-4-yn-3-ylcarbamate
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ethyl N-(ethoxycarbonylamino)-N-(5-oxo-1-phenylhexyl)carbamate
CID 71507971
methyl (E)-4-[ethoxycarbonyl-(ethoxycarbonylamino)amino]but-2-enoate
CID 14352870
ethyl N-(ethoxycarbonylamino)-N-prop-2-enylcarbamate;hydrate
CID 141261132
ethyl N-(ethoxycarbonylamino)-N-(2-oxopropanoyl)carbamate
CID 87865362
ethyl N-ethyl-N-propan-2-ylcarbamate
CID 61216466
5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-5-phenylpentanoic acid
CID 71507973
ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate
CID 102125371

Frequently Asked Questions

What is the IUPAC name of ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate?
The IUPAC name of ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate (CID 101414397) is ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate.
What is the SMILES notation for ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate?
The canonical SMILES for ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate is CCOC(=O)NN(C(=O)OCC)[C@H](/C=C/C=O)CSC.
What is the InChIKey of ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate?
The InChIKey is BYKYEVGQYOYAEN-VQCYPWCPSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-4-18-11(16)13-14(12(17)19-5-2)10(9-20-3)7-6-8-15/h6-8,10H,4-5,9H2,1-3H3,(H,13,16)/b7-6+/t10-/m1/s1.
What are the key properties of ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate?
ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate has a molecular weight of 304.37 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(ethoxycarbonylamino)-N-[(E,2R)-1-methylsulfanyl-5-oxopent-3-en-2-yl]carbamate is sourced from PubChem (CID 101414397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).