prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate

C19H24N2O8S — CID 58604713

IUPACprop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate
SMILESC=CCOC(=O)c1ccc(SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O8S/c1-6-9-28-16(22)12-7-8-15(14(10-12)21(25)26)30-11-13(17(23)27-5)20-18(24)29-19(2,3)4/h6-8,10,13H,1,9,11H2,2-5H3,(H,20,24)/t13-/m0/s1
InChIKeyJBIPJHGFCPSPNW-ZDUSSCGKSA-N
MW440.47 g/mol
LogP3.10
Rot. Bonds9

About prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate

prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate (PubChem CID 58604713) has the molecular formula C19H24N2O8S and a molecular weight of 440.47 g/mol. Its IUPAC name is prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate
PubChem CID58604713
Molecular FormulaC19H24N2O8S
Molecular Weight440.47 g/mol
Exact Mass440.13
IUPAC Nameprop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate
SMILESC=CCOC(=O)c1ccc(SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O8S/c1-6-9-28-16(22)12-7-8-15(14(10-12)21(25)26)30-11-13(17(23)27-5)20-18(24)29-19(2,3)4/h6-8,10,13H,1,9,11H2,2-5H3,(H,20,24)/t13-/m0/s1
InChIKeyJBIPJHGFCPSPNW-ZDUSSCGKSA-N
XLogP3.10
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate?
The IUPAC name of prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate (CID 58604713) is prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate.
What is the SMILES notation for prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate?
The canonical SMILES for prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate is C=CCOC(=O)c1ccc(SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate?
The InChIKey is JBIPJHGFCPSPNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N2O8S/c1-6-9-28-16(22)12-7-8-15(14(10-12)21(25)26)30-11-13(17(23)27-5)20-18(24)29-19(2,3)4/h6-8,10,13H,1,9,11H2,2-5H3,(H,20,24)/t13-/m0/s1.
What are the key properties of prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate?
prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate has a molecular weight of 440.47 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 58604713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).