[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C20H23N3O5 — CID 7262481

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc(NC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O5/c1-4-13(2)14-5-8-16(9-6-14)22-19(24)12-28-20(25)15-7-10-17(21-3)18(11-15)23(26)27/h5-11,13,21H,4,12H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyGPXVESPRCUOVAR-ZDUSSCGKSA-N
MW385.42 g/mol
LogP3.95
Rot. Bonds8

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7262481) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7262481
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc(NC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O5/c1-4-13(2)14-5-8-16(9-6-14)22-19(24)12-28-20(25)15-7-10-17(21-3)18(11-15)23(26)27/h5-11,13,21H,4,12H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyGPXVESPRCUOVAR-ZDUSSCGKSA-N
XLogP3.95
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.95
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-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615459
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650672
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262441
[2-(4-ethoxyanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781677
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339623
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7865832
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488942

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7262481) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc(NC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is GPXVESPRCUOVAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-4-13(2)14-5-8-16(9-6-14)22-19(24)12-28-20(25)15-7-10-17(21-3)18(11-15)23(26)27/h5-11,13,21H,4,12H2,1-3H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 385.42 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7262481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).