[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate

C17H23N3O7 — CID 9363528

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)N[C@@H](C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O7/c1-10(2)11(3)19-15(21)9-27-16(22)8-18-17(23)12-5-6-14(26-4)13(7-12)20(24)25/h5-7,10-11H,8-9H2,1-4H3,(H,18,23)(H,19,21)/t11-/m0/s1
InChIKeyOAPGJYDZJRMKPL-NSHDSACASA-N
MW381.39 g/mol
LogP1.04
Rot. Bonds9

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate (PubChem CID 9363528) has the molecular formula C17H23N3O7 and a molecular weight of 381.39 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
PubChem CID9363528
Molecular FormulaC17H23N3O7
Molecular Weight381.39 g/mol
Exact Mass381.15
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OCC(=O)N[C@@H](C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O7/c1-10(2)11(3)19-15(21)9-27-16(22)8-18-17(23)12-5-6-14(26-4)13(7-12)20(24)25/h5-7,10-11H,8-9H2,1-4H3,(H,18,23)(H,19,21)/t11-/m0/s1
InChIKeyOAPGJYDZJRMKPL-NSHDSACASA-N
XLogP1.04
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.04
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-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363611
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 2116305
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363547
[2-(azepan-1-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363598
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7881991
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920438
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363522
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate
CID 9363595
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate (CID 9363528) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)OCC(=O)N[C@@H](C)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
The InChIKey is OAPGJYDZJRMKPL-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N3O7/c1-10(2)11(3)19-15(21)9-27-16(22)8-18-17(23)12-5-6-14(26-4)13(7-12)20(24)25/h5-7,10-11H,8-9H2,1-4H3,(H,18,23)(H,19,21)/t11-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate has a molecular weight of 381.39 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-methoxy-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9363528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).