methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate

C16H21N3O8 — CID 70101184

IUPACmethyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)CNC(=O)N(Cc1cccc([N+](=O)[O-])c1)C(CO)C(=O)OC
InChIInChI=1S/C16H21N3O8/c1-3-27-14(21)8-17-16(23)18(13(10-20)15(22)26-2)9-11-5-4-6-12(7-11)19(24)25/h4-7,13,20H,3,8-10H2,1-2H3,(H,17,23)
InChIKeyRWYQVZKHXFHRCA-UHFFFAOYSA-N
MW383.36 g/mol
LogP0.20
Rot. Bonds9

About methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate

methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate (PubChem CID 70101184) has the molecular formula C16H21N3O8 and a molecular weight of 383.36 g/mol. Its IUPAC name is methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate
PubChem CID70101184
Molecular FormulaC16H21N3O8
Molecular Weight383.36 g/mol
Exact Mass383.13
IUPAC Namemethyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate
SMILESCCOC(=O)CNC(=O)N(Cc1cccc([N+](=O)[O-])c1)C(CO)C(=O)OC
InChIInChI=1S/C16H21N3O8/c1-3-27-14(21)8-17-16(23)18(13(10-20)15(22)26-2)9-11-5-4-6-12(7-11)19(24)25/h4-7,13,20H,3,8-10H2,1-2H3,(H,17,23)
InChIKeyRWYQVZKHXFHRCA-UHFFFAOYSA-N
XLogP0.20
TPSA148.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate
CID 75430671
ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate
CID 139690714
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
ethyl 2-[3-[(3-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 10568788
(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
dimethyl (2S)-2-[(2,4-dinitrobenzoyl)-[(3-methoxyphenyl)methyl]amino]butanedioate
CID 11712600
methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate
CID 21103279
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
CID 13119616
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate (CID 70101184) is methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate is CCOC(=O)CNC(=O)N(Cc1cccc([N+](=O)[O-])c1)C(CO)C(=O)OC.
What is the InChIKey of methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate?
The InChIKey is RWYQVZKHXFHRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O8/c1-3-27-14(21)8-17-16(23)18(13(10-20)15(22)26-2)9-11-5-4-6-12(7-11)19(24)25/h4-7,13,20H,3,8-10H2,1-2H3,(H,17,23).
What are the key properties of methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate?
methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate has a molecular weight of 383.36 g/mol, XLogP of 0.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl-[(3-nitrophenyl)methyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 70101184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).