[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate

C18H15Cl2N3O6 — CID 29155077

IUPAC[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
SMILESC[C@H](OC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15Cl2N3O6/c1-10(17(25)22-12-3-2-4-13(8-12)23(27)28)29-16(24)9-21-18(26)11-5-6-14(19)15(20)7-11/h2-8,10H,9H2,1H3,(H,21,26)(H,22,25)/t10-/m0/s1
InChIKeyCADMMJLJWKRANI-JTQLQIEISA-N
MW440.24 g/mol
LogP3.20
Rot. Bonds7

About [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate

[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate (PubChem CID 29155077) has the molecular formula C18H15Cl2N3O6 and a molecular weight of 440.24 g/mol. Its IUPAC name is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
PubChem CID29155077
Molecular FormulaC18H15Cl2N3O6
Molecular Weight440.24 g/mol
Exact Mass439.03
IUPAC Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
SMILESC[C@H](OC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15Cl2N3O6/c1-10(17(25)22-12-3-2-4-13(8-12)23(27)28)29-16(24)9-21-18(26)11-5-6-14(19)15(20)7-11/h2-8,10H,9H2,1H3,(H,21,26)(H,22,25)/t10-/m0/s1
InChIKeyCADMMJLJWKRANI-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

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320498
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55498610
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 46791458
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320639
2-(3,4-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 13052549
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7796553
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7878422
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363647
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 2551571
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 7880791
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate (CID 29155077) is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate is C[C@H](OC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate?
The InChIKey is CADMMJLJWKRANI-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15Cl2N3O6/c1-10(17(25)22-12-3-2-4-13(8-12)23(27)28)29-16(24)9-21-18(26)11-5-6-14(19)15(20)7-11/h2-8,10H,9H2,1H3,(H,21,26)(H,22,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate?
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate 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 [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate is sourced from PubChem (CID 29155077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).