methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate

C18H16N4O7S — CID 118724284

IUPACmethyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(CSc1ccc([N+](=O)[O-])c2nonc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H16N4O7S/c1-27-17(23)12(19-18(24)28-9-11-5-3-2-4-6-11)10-30-14-8-7-13(22(25)26)15-16(14)21-29-20-15/h2-8,12H,9-10H2,1H3,(H,19,24)
InChIKeyGRYYOMJWZHIYKM-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.69
Rot. Bonds8

About methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 118724284) has the molecular formula C18H16N4O7S and a molecular weight of 432.41 g/mol. Its IUPAC name is methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID118724284
Molecular FormulaC18H16N4O7S
Molecular Weight432.41 g/mol
Exact Mass432.07
IUPAC Namemethyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(CSc1ccc([N+](=O)[O-])c2nonc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H16N4O7S/c1-27-17(23)12(19-18(24)28-9-11-5-3-2-4-6-11)10-30-14-8-7-13(22(25)26)15-16(14)21-29-20-15/h2-8,12H,9-10H2,1H3,(H,19,24)
InChIKeyGRYYOMJWZHIYKM-UHFFFAOYSA-N
XLogP2.69
TPSA146.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl 3-[benzyl(dimethyl)silyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 69475126
methyl 5-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 166446758
[hydroxy-(4-methoxy-3-nitrophenyl)methyl]-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 90994841
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
[4-(methyldisulfanyl)phenyl]methyl N-(4-nitro-2,1,3-benzoxadiazol-7-yl)carbamate
CID 164565503
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 118724284) is methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(CSc1ccc([N+](=O)[O-])c2nonc12)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is GRYYOMJWZHIYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O7S/c1-27-17(23)12(19-18(24)28-9-11-5-3-2-4-6-11)10-30-14-8-7-13(22(25)26)15-16(14)21-29-20-15/h2-8,12H,9-10H2,1H3,(H,19,24).
What are the key properties of methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 432.41 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 118724284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).