[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate

C18H18N4O7 — CID 2117709

IUPAC[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C18H18N4O7/c1-10(29-17(24)11-3-5-12(6-4-11)20-18(19)25)16(23)21-14-9-13(22(26)27)7-8-15(14)28-2/h3-10H,1-2H3,(H,21,23)(H3,19,20,25)/t10-/m0/s1
InChIKeyRRMPSZSSURGUGD-JTQLQIEISA-N
MW402.36 g/mol
LogP2.28
Rot. Bonds7

About [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate (PubChem CID 2117709) has the molecular formula C18H18N4O7 and a molecular weight of 402.36 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
PubChem CID2117709
Molecular FormulaC18H18N4O7
Molecular Weight402.36 g/mol
Exact Mass402.12
IUPAC Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C18H18N4O7/c1-10(29-17(24)11-3-5-12(6-4-11)20-18(19)25)16(23)21-14-9-13(22(26)27)7-8-15(14)28-2/h3-10H,1-2H3,(H,21,23)(H3,19,20,25)/t10-/m0/s1
InChIKeyRRMPSZSSURGUGD-JTQLQIEISA-N
XLogP2.28
TPSA162.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 52.28
H-Bond Donors ≤ 53
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'}

Analyze [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 46519407
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 2636175
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 55314600
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495314
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504367
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 16797287
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate?
The IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate (CID 2117709) is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate?
The InChIKey is RRMPSZSSURGUGD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18N4O7/c1-10(29-17(24)11-3-5-12(6-4-11)20-18(19)25)16(23)21-14-9-13(22(26)27)7-8-15(14)28-2/h3-10H,1-2H3,(H,21,23)(H3,19,20,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate?
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate has a molecular weight of 402.36 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 2117709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).