[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

C21H23N3O6 — CID 7843688

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H23N3O6/c1-3-14(2)15-7-9-17(10-8-15)23-19(25)13-30-20(26)12-22-21(27)16-5-4-6-18(11-16)24(28)29/h4-11,14H,3,12-13H2,1-2H3,(H,22,27)(H,23,25)/t14-/m0/s1
InChIKeyBRPNQARUPNPCSC-AWEZNQCLSA-N
MW413.43 g/mol
LogP3.02
Rot. Bonds9

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 7843688) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID7843688
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H23N3O6/c1-3-14(2)15-7-9-17(10-8-15)23-19(25)13-30-20(26)12-22-21(27)16-5-4-6-18(11-16)24(28)29/h4-11,14H,3,12-13H2,1-2H3,(H,22,27)(H,23,25)/t14-/m0/s1
InChIKeyBRPNQARUPNPCSC-AWEZNQCLSA-N
XLogP3.02
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.02
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-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 46789212
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662810
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843451
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7605174
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55397971
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269495
[2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 40629950
[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 41219983
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 918526
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 4840619
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132278

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 7843688) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is CC[C@H](C)c1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is BRPNQARUPNPCSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-3-14(2)15-7-9-17(10-8-15)23-19(25)13-30-20(26)12-22-21(27)16-5-4-6-18(11-16)24(28)29/h4-11,14H,3,12-13H2,1-2H3,(H,22,27)(H,23,25)/t14-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 413.43 g/mol, XLogP of 3.02, 9 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] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 7843688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).