3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid

C16H19ClN2O7S — CID 175596028

IUPAC3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid
SMILESCOC(=O)c1cc([N+](=O)[O-])c(CC(NC(=O)OC(C)(C)C)C(=O)S)cc1Cl
InChIInChI=1S/C16H19ClN2O7S/c1-16(2,3)26-15(22)18-11(14(21)27)6-8-5-10(17)9(13(20)25-4)7-12(8)19(23)24/h5,7,11H,6H2,1-4H3,(H,18,22)(H,21,27)
InChIKeyINNOJNYZZZXZAA-UHFFFAOYSA-N
MW418.86 g/mol
LogP2.93
Rot. Bonds6

About 3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid

3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid (PubChem CID 175596028) has the molecular formula C16H19ClN2O7S and a molecular weight of 418.86 g/mol. Its IUPAC name is 3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid.

Molecular Properties

Compound Name3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid
PubChem CID175596028
Molecular FormulaC16H19ClN2O7S
Molecular Weight418.86 g/mol
Exact Mass418.06
IUPAC Name3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid
SMILESCOC(=O)c1cc([N+](=O)[O-])c(CC(NC(=O)OC(C)(C)C)C(=O)S)cc1Cl
InChIInChI=1S/C16H19ClN2O7S/c1-16(2,3)26-15(22)18-11(14(21)27)6-8-5-10(17)9(13(20)25-4)7-12(8)19(23)24/h5,7,11H,6H2,1-4H3,(H,18,22)(H,21,27)
InChIKeyINNOJNYZZZXZAA-UHFFFAOYSA-N
XLogP2.93
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(5-ethyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881288
3-(5-tert-butyl-2-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881294
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
3-(5-bromo-4-methoxycarbonyl-2-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 174204038
methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate
CID 171014313
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
(2S)-3-(5-formyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87571962
3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10572127
methyl (2S)-3-[4-[(2S)-1-methoxypropan-2-yl]oxy-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67775291
3-[4-(2-methoxycarbonylphenoxy)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880648
(2S)-3-(6-chloronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid
CID 91267967

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid?
The IUPAC name of 3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid (CID 175596028) is 3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid.
What is the SMILES notation for 3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid?
The canonical SMILES for 3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid is COC(=O)c1cc([N+](=O)[O-])c(CC(NC(=O)OC(C)(C)C)C(=O)S)cc1Cl.
What is the InChIKey of 3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid?
The InChIKey is INNOJNYZZZXZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O7S/c1-16(2,3)26-15(22)18-11(14(21)27)6-8-5-10(17)9(13(20)25-4)7-12(8)19(23)24/h5,7,11H,6H2,1-4H3,(H,18,22)(H,21,27).
What are the key properties of 3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid?
3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid has a molecular weight of 418.86 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-methoxycarbonyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioic S-acid is sourced from PubChem (CID 175596028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).