[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

C19H17Cl2N3O6 — CID 55926082

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)c1ccccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H17Cl2N3O6/c1-10(22-18(26)13-5-3-4-6-14(13)20)19(27)30-11(2)17(25)23-16-8-7-12(24(28)29)9-15(16)21/h3-11H,1-2H3,(H,22,26)(H,23,25)/t10-,11?/m0/s1
InChIKeyZXVGGERLXDMTEF-VUWPPUDQSA-N
MW454.27 g/mol
LogP3.59
Rot. Bonds7

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (PubChem CID 55926082) has the molecular formula C19H17Cl2N3O6 and a molecular weight of 454.27 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
PubChem CID55926082
Molecular FormulaC19H17Cl2N3O6
Molecular Weight454.27 g/mol
Exact Mass453.05
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESCC(OC(=O)[C@H](C)NC(=O)c1ccccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H17Cl2N3O6/c1-10(22-18(26)13-5-3-4-6-14(13)20)19(27)30-11(2)17(25)23-16-8-7-12(24(28)29)9-15(16)21/h3-11H,1-2H3,(H,22,26)(H,23,25)/t10-,11?/m0/s1
InChIKeyZXVGGERLXDMTEF-VUWPPUDQSA-N
XLogP3.59
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 53.59
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

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570790
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7796553
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 23958969
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 3964783
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 42044882
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307038
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (CID 55926082) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is CC(OC(=O)[C@H](C)NC(=O)c1ccccc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The InChIKey is ZXVGGERLXDMTEF-VUWPPUDQSA-N. The full InChI is InChI=1S/C19H17Cl2N3O6/c1-10(22-18(26)13-5-3-4-6-14(13)20)19(27)30-11(2)17(25)23-16-8-7-12(24(28)29)9-15(16)21/h3-11H,1-2H3,(H,22,26)(H,23,25)/t10-,11?/m0/s1.
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate has a molecular weight of 454.27 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 55926082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).