[2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

C21H23N3O6 — CID 7573306

IUPAC[2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C21H23N3O6/c1-13(2)19(23-20(26)15-9-5-4-8-14(15)3)21(27)30-12-18(25)22-16-10-6-7-11-17(16)24(28)29/h4-11,13,19H,12H2,1-3H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyVXDHIJFJJOFLDF-IBGZPJMESA-N
MW413.43 g/mol
LogP2.84
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

[2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (PubChem CID 7573306) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
PubChem CID7573306
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C21H23N3O6/c1-13(2)19(23-20(26)15-9-5-4-8-14(15)3)21(27)30-12-18(25)22-16-10-6-7-11-17(16)24(28)29/h4-11,13,19H,12H2,1-3H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyVXDHIJFJJOFLDF-IBGZPJMESA-N
XLogP2.84
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.84
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-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848617
[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573284
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55936756
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573318
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 40704678
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568723
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 51589551
[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837745
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 42903365
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 40856169
[2-(4-iodo-2-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16564490

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (CID 7573306) is [2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The InChIKey is VXDHIJFJJOFLDF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O6/c1-13(2)19(23-20(26)15-9-5-4-8-14(15)3)21(27)30-12-18(25)22-16-10-6-7-11-17(16)24(28)29/h4-11,13,19H,12H2,1-3H3,(H,22,25)(H,23,26)/t19-/m0/s1.
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
[2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate has a molecular weight of 413.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 7573306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).