methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate

C19H20N2O6 — CID 118276665

IUPACmethyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H20N2O6/c1-13-10-16(21(24)25)9-8-15(13)11-17(18(22)26-2)20-19(23)27-12-14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H,20,23)
InChIKeyXRKCULJCVWQVCW-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.91
Rot. Bonds7

About methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 118276665) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID118276665
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Namemethyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H20N2O6/c1-13-10-16(21(24)25)9-8-15(13)11-17(18(22)26-2)20-19(23)27-12-14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H,20,23)
InChIKeyXRKCULJCVWQVCW-UHFFFAOYSA-N
XLogP2.91
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid
CID 153326234
3-(3-fluoro-5-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103954495
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 100985478
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
methyl 2-[[6-methoxy-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-5-nitrobenzoate
CID 175433014

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 118276665) is methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(Cc1ccc([N+](=O)[O-])cc1C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is XRKCULJCVWQVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-13-10-16(21(24)25)9-8-15(13)11-17(18(22)26-2)20-19(23)27-12-14-6-4-3-5-7-14/h3-10,17H,11-12H2,1-2H3,(H,20,23).
What are the key properties of methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 372.38 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 118276665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).