[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate

C18H24N2O5S — CID 8978187

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5S/c1-5-9-19-17(21)13(4)25-18(22)14-6-7-16(15(11-14)20(23)24)26-10-8-12(2)3/h5-7,11-13H,1,8-10H2,2-4H3,(H,19,21)/t13-/m0/s1
InChIKeyQWKCILCKRKTJRM-ZDUSSCGKSA-N
MW380.47 g/mol
LogP3.58
Rot. Bonds10

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate (PubChem CID 8978187) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate
PubChem CID8978187
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate
SMILESC=CCNC(=O)[C@H](C)OC(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O5S/c1-5-9-19-17(21)13(4)25-18(22)14-6-7-16(15(11-14)20(23)24)26-10-8-12(2)3/h5-7,11-13H,1,8-10H2,2-4H3,(H,19,21)/t13-/m0/s1
InChIKeyQWKCILCKRKTJRM-ZDUSSCGKSA-N
XLogP3.58
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate
CID 7791969
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119406632
N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119506710
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 46623282
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 46629733

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate (CID 8978187) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate is C=CCNC(=O)[C@H](C)OC(=O)c1ccc(SCCC(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate?
The InChIKey is QWKCILCKRKTJRM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-5-9-19-17(21)13(4)25-18(22)14-6-7-16(15(11-14)20(23)24)26-10-8-12(2)3/h5-7,11-13H,1,8-10H2,2-4H3,(H,19,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate has a molecular weight of 380.47 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-(3-methylbutylsulfanyl)-3-nitrobenzoate is sourced from PubChem (CID 8978187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).