[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate

C20H21ClN2O5 — CID 7787396

IUPAC[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClN2O5/c1-4-12(2)15-7-5-6-8-17(15)22-19(24)13(3)28-20(25)16-11-14(21)9-10-18(16)23(26)27/h5-13H,4H2,1-3H3,(H,22,24)/t12-,13+/m1/s1
InChIKeyBLWDCONTKZXSSI-OLZOCXBDSA-N
MW404.85 g/mol
LogP4.95
Rot. Bonds7

About [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate

[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate (PubChem CID 7787396) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
PubChem CID7787396
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClN2O5/c1-4-12(2)15-7-5-6-8-17(15)22-19(24)13(3)28-20(25)16-11-14(21)9-10-18(16)23(26)27/h5-13H,4H2,1-3H3,(H,22,24)/t12-,13+/m1/s1
InChIKeyBLWDCONTKZXSSI-OLZOCXBDSA-N
XLogP4.95
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 7723232
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620482
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2-nitrophenoxy)propanamide
CID 8569316
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678417
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476706
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476705
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787381

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate (CID 7787396) is [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate is CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate?
The InChIKey is BLWDCONTKZXSSI-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-4-12(2)15-7-5-6-8-17(15)22-19(24)13(3)28-20(25)16-11-14(21)9-10-18(16)23(26)27/h5-13H,4H2,1-3H3,(H,22,24)/t12-,13+/m1/s1.
What are the key properties of [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate?
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate has a molecular weight of 404.85 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 7787396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).