[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate

C18H15Cl2N3O6 — CID 55927106

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H15Cl2N3O6/c1-10(21-17(25)11-3-2-4-13(7-11)23(27)28)18(26)29-9-16(24)22-15-8-12(19)5-6-14(15)20/h2-8,10H,9H2,1H3,(H,21,25)(H,22,24)/t10-/m0/s1
InChIKeyQHKGRRSVMDSGIC-JTQLQIEISA-N
MW440.24 g/mol
LogP3.20
Rot. Bonds7

About [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate

[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 55927106) has the molecular formula C18H15Cl2N3O6 and a molecular weight of 440.24 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
PubChem CID55927106
Molecular FormulaC18H15Cl2N3O6
Molecular Weight440.24 g/mol
Exact Mass439.03
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H15Cl2N3O6/c1-10(21-17(25)11-3-2-4-13(7-11)23(27)28)18(26)29-9-16(24)22-15-8-12(19)5-6-14(15)20/h2-8,10H,9H2,1H3,(H,21,25)(H,22,24)/t10-/m0/s1
InChIKeyQHKGRRSVMDSGIC-JTQLQIEISA-N
XLogP3.20
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 53.20
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-chloro-2-nitroanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309521
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309534
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9138806
N-(2,5-dichlorophenyl)-2-(3-nitrophenoxy)acetamide
CID 7865410
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55936388
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 4793684
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 2607511
(2R)-N-(2,5-dichlorophenyl)-2-(3-nitrophenoxy)propanamide
CID 7865200
methyl 5-[(2,5-dichlorophenyl)carbamoyl]-4-methyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17063068

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate (CID 55927106) is [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate is C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is QHKGRRSVMDSGIC-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15Cl2N3O6/c1-10(21-17(25)11-3-2-4-13(7-11)23(27)28)18(26)29-9-16(24)22-15-8-12(19)5-6-14(15)20/h2-8,10H,9H2,1H3,(H,21,25)(H,22,24)/t10-/m0/s1.
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 440.24 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 55927106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).