[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

C20H19ClFN3O6 — CID 55927157

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H19ClFN3O6/c1-11(2)18(24-19(27)15-7-6-14(25(29)30)9-16(15)21)20(28)31-10-17(26)23-13-5-3-4-12(22)8-13/h3-9,11,18H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyDSAYMTCXODHHBE-SFHVURJKSA-N
MW451.84 g/mol
LogP3.32
Rot. Bonds8

About [2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55927157) has the molecular formula C20H19ClFN3O6 and a molecular weight of 451.84 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55927157
Molecular FormulaC20H19ClFN3O6
Molecular Weight451.84 g/mol
Exact Mass451.09
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H19ClFN3O6/c1-11(2)18(24-19(27)15-7-6-14(25(29)30)9-16(15)21)20(28)31-10-17(26)23-13-5-3-4-12(22)8-13/h3-9,11,18H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyDSAYMTCXODHHBE-SFHVURJKSA-N
XLogP3.32
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.84
LogP ≤ 53.32
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-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573318
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2583004
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324431
[2-oxo-2-(1-phenylbutylamino)ethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927719
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
2-chloro-N-[3-methyl-1-oxo-1-(3-propan-2-ylanilino)butan-2-yl]-4-nitrobenzamide
CID 74651230
2-chloro-N-[(2S)-1-[ethyl-[(3-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55942605
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616777
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2684946
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927048
2,4-dichloro-N-[(2S)-1-(3-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9042478
2-chloro-N-[1-(2-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 78777753

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (CID 55927157) is [2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is DSAYMTCXODHHBE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19ClFN3O6/c1-11(2)18(24-19(27)15-7-6-14(25(29)30)9-16(15)21)20(28)31-10-17(26)23-13-5-3-4-12(22)8-13/h3-9,11,18H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 451.84 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55927157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).