[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate

C17H14ClN3O6 — CID 7718488

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H14ClN3O6/c1-9(16(23)20-11-4-2-10(3-5-11)15(19)22)27-17(24)13-7-6-12(21(25)26)8-14(13)18/h2-9H,1H3,(H2,19,22)(H,20,23)/t9-/m0/s1
InChIKeyYGKZGWDZQSRROY-VIFPVBQESA-N
MW391.77 g/mol
LogP2.53
Rot. Bonds6

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate (PubChem CID 7718488) has the molecular formula C17H14ClN3O6 and a molecular weight of 391.77 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
PubChem CID7718488
Molecular FormulaC17H14ClN3O6
Molecular Weight391.77 g/mol
Exact Mass391.06
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H14ClN3O6/c1-9(16(23)20-11-4-2-10(3-5-11)15(19)22)27-17(24)13-7-6-12(21(25)26)8-14(13)18/h2-9H,1H3,(H2,19,22)(H,20,23)/t9-/m0/s1
InChIKeyYGKZGWDZQSRROY-VIFPVBQESA-N
XLogP2.53
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.77
LogP ≤ 52.53
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-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718489
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718417
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 7149004
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689
N-(4-carbamoylphenyl)-2-chloro-4-nitrobenzamide
CID 819437
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688
[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7035435
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 55420626
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860598
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
4-[[(2S)-2-(3-nitrophenoxy)propanoyl]amino]benzamide
CID 7865285
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966224

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate (CID 7718488) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate is C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
The InChIKey is YGKZGWDZQSRROY-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14ClN3O6/c1-9(16(23)20-11-4-2-10(3-5-11)15(19)22)27-17(24)13-7-6-12(21(25)26)8-14(13)18/h2-9H,1H3,(H2,19,22)(H,20,23)/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate has a molecular weight of 391.77 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 7718488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).