prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate

C16H24N4O5S — CID 11773542

IUPACprop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N/C=N/CCNC(=O)[C@@H]1C[C@H](S)CN1C(=O)OCC=C
InChIInChI=1S/C16H24N4O5S/c1-3-7-24-15(22)19-11-17-5-6-18-14(21)13-9-12(26)10-20(13)16(23)25-8-4-2/h3-4,11-13,26H,1-2,5-10H2,(H,18,21)(H,17,19,22)/t12-,13-/m0/s1
InChIKeyGWKHBOCFAJQQRY-STQMWFEESA-N
MW384.46 g/mol
LogP0.74
Rot. Bonds9

About prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 11773542) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID11773542
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Nameprop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N/C=N/CCNC(=O)[C@@H]1C[C@H](S)CN1C(=O)OCC=C
InChIInChI=1S/C16H24N4O5S/c1-3-7-24-15(22)19-11-17-5-6-18-14(21)13-9-12(26)10-20(13)16(23)25-8-4-2/h3-4,11-13,26H,1-2,5-10H2,(H,18,21)(H,17,19,22)/t12-,13-/m0/s1
InChIKeyGWKHBOCFAJQQRY-STQMWFEESA-N
XLogP0.74
TPSA109.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(prop-2-enoxycarbonylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 135533247
prop-2-enyl 2-[2-methyl-3-(prop-2-enoxycarbonylamino)prop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 85224532
prop-2-enyl (2S,4S)-2-[3-(methylamino)-3-oxoprop-1-enyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57100421
prop-2-enyl (2S,4S)-2-[[amino(5,6-dihydro-4H-pyrimidin-1-yl)methylidene]carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 11688672
prop-2-enyl (2R,4S)-2-[(2Z)-2-hydroxyimino-2-(methylcarbamoylamino)ethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 135442283
prop-2-enyl (2S,4S)-2-[(morpholine-4-carbothioylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 11717182
bis(prop-2-enyl) (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 139678210
dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
CID 59955290
prop-2-enyl 3-oxo-5-(1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl)pyrazolidine-1-carboxylate
CID 19918186
CID 59111622
CID 59111622
prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57289162
(2R,4S)-4-azido-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
CID 165495284

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 11773542) is prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N/C=N/CCNC(=O)[C@@H]1C[C@H](S)CN1C(=O)OCC=C.
What is the InChIKey of prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is GWKHBOCFAJQQRY-STQMWFEESA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-3-7-24-15(22)19-11-17-5-6-18-14(21)13-9-12(26)10-20(13)16(23)25-8-4-2/h3-4,11-13,26H,1-2,5-10H2,(H,18,21)(H,17,19,22)/t12-,13-/m0/s1.
What are the key properties of prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate?
prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4S)-2-[2-[(prop-2-enoxycarbonylamino)methylideneamino]ethylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11773542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).