methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate

C18H19N3O6 — CID 52527061

IUPACmethyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NCC(=O)Nc1ccc([N+](=O)[O-])cc1OC)c1ccccc1
InChIInChI=1S/C18H19N3O6/c1-26-15-10-13(21(24)25)8-9-14(15)20-16(22)11-19-17(18(23)27-2)12-6-4-3-5-7-12/h3-10,17,19H,11H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyFPSMEKJYHPNVCV-KRWDZBQOSA-N
MW373.37 g/mol
LogP2.05
Rot. Bonds8

About methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate

methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate (PubChem CID 52527061) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate
PubChem CID52527061
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Namemethyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NCC(=O)Nc1ccc([N+](=O)[O-])cc1OC)c1ccccc1
InChIInChI=1S/C18H19N3O6/c1-26-15-10-13(21(24)25)8-9-14(15)20-16(22)11-19-17(18(23)27-2)12-6-4-3-5-7-12/h3-10,17,19H,11H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyFPSMEKJYHPNVCV-KRWDZBQOSA-N
XLogP2.05
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.05
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'}

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Related Compounds

2-(benzhydrylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9101632
2-(2-methoxy-4-nitroanilino)-2-phenylacetic acid
CID 70136769
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
N-(2-methoxy-4-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975221
1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 3770997
2-(2,6-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 30706268
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716313
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326630
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate (CID 52527061) is methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate is COC(=O)[C@@H](NCC(=O)Nc1ccc([N+](=O)[O-])cc1OC)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate?
The InChIKey is FPSMEKJYHPNVCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-26-15-10-13(21(24)25)8-9-14(15)20-16(22)11-19-17(18(23)27-2)12-6-4-3-5-7-12/h3-10,17,19H,11H2,1-2H3,(H,20,22)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate?
methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate has a molecular weight of 373.37 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]amino]-2-phenylacetate is sourced from PubChem (CID 52527061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).