[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate

C20H21N3O6 — CID 2583004

IUPAC[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c1-13(2)18(22-19(25)14-7-4-3-5-8-14)20(26)29-12-17(24)21-15-9-6-10-16(11-15)23(27)28/h3-11,13,18H,12H2,1-2H3,(H,21,24)(H,22,25)/t18-/m1/s1
InChIKeyGTMJYZLHYYHDIX-GOSISDBHSA-N
MW399.40 g/mol
LogP2.53
Rot. Bonds8

About [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate

[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate (PubChem CID 2583004) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
PubChem CID2583004
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c1-13(2)18(22-19(25)14-7-4-3-5-8-14)20(26)29-12-17(24)21-15-9-6-10-16(11-15)23(27)28/h3-11,13,18H,12H2,1-2H3,(H,21,24)(H,22,25)/t18-/m1/s1
InChIKeyGTMJYZLHYYHDIX-GOSISDBHSA-N
XLogP2.53
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582854
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2393176
N-[4-(3-nitroanilino)-4-oxobutan-2-yl]benzamide
CID 51194826
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806746
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927157
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
[2-(3-acetylanilino)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4588191
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133424
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-benzamido-3-methylbutanoate
CID 55315824
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate (CID 2583004) is [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate is CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate?
The InChIKey is GTMJYZLHYYHDIX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-13(2)18(22-19(25)14-7-4-3-5-8-14)20(26)29-12-17(24)21-15-9-6-10-16(11-15)23(27)28/h3-11,13,18H,12H2,1-2H3,(H,21,24)(H,22,25)/t18-/m1/s1.
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate?
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate has a molecular weight of 399.40 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2583004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).