[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate

C19H25N3O7 — CID 9363547

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O7/c1-12-5-3-4-6-14(12)21-17(23)11-29-18(24)10-20-19(25)13-7-8-16(28-2)15(9-13)22(26)27/h7-9,12,14H,3-6,10-11H2,1-2H3,(H,20,25)(H,21,23)/t12-,14-/m0/s1
InChIKeyNUVRYVGSNAYQCJ-JSGCOSHPSA-N
MW407.42 g/mol
LogP1.57
Rot. Bonds8

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate (PubChem CID 9363547) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
PubChem CID9363547
Molecular FormulaC19H25N3O7
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O7/c1-12-5-3-4-6-14(12)21-17(23)11-29-18(24)10-20-19(25)13-7-8-16(28-2)15(9-13)22(26)27/h7-9,12,14H,3-6,10-11H2,1-2H3,(H,20,25)(H,21,23)/t12-,14-/m0/s1
InChIKeyNUVRYVGSNAYQCJ-JSGCOSHPSA-N
XLogP1.57
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.57
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'}

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388576
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880431
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363528
3,4-dimethoxy-N-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]benzamide
CID 46651506
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 46789752
[2-(azepan-1-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363598
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363595
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363522
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363556
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 7415896
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[(4-propan-2-yloxybenzoyl)amino]acetate
CID 42964960
[(1S)-2-oxocyclohexyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363590

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate (CID 9363547) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1[N+](=O)[O-].
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The InChIKey is NUVRYVGSNAYQCJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H25N3O7/c1-12-5-3-4-6-14(12)21-17(23)11-29-18(24)10-20-19(25)13-7-8-16(28-2)15(9-13)22(26)27/h7-9,12,14H,3-6,10-11H2,1-2H3,(H,20,25)(H,21,23)/t12-,14-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate has a molecular weight of 407.42 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9363547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).