[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate

C18H16ClN3O6 — CID 8604079

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H16ClN3O6/c1-2-20-18(25)21-16(23)15(11-6-4-3-5-7-11)28-17(24)13-10-12(19)8-9-14(13)22(26)27/h3-10,15H,2H2,1H3,(H2,20,21,23,25)/t15-/m0/s1
InChIKeyTYVNGFVSXIQPBQ-HNNXBMFYSA-N
MW405.79 g/mol
LogP2.99
Rot. Bonds6

About [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate (PubChem CID 8604079) has the molecular formula C18H16ClN3O6 and a molecular weight of 405.79 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
PubChem CID8604079
Molecular FormulaC18H16ClN3O6
Molecular Weight405.79 g/mol
Exact Mass405.07
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H16ClN3O6/c1-2-20-18(25)21-16(23)15(11-6-4-3-5-7-11)28-17(24)13-10-12(19)8-9-14(13)22(26)27/h3-10,15H,2H2,1H3,(H2,20,21,23,25)/t15-/m0/s1
InChIKeyTYVNGFVSXIQPBQ-HNNXBMFYSA-N
XLogP2.99
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 52.99
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

[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 25361943
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-nitrobenzoate
CID 9390920
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 7775203
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-fluorobenzoate
CID 7864310
[(1R)-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 8603986
1-O-ethyl 3-O-[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55313095
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
CID 7889857
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878447
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,4-dimethylbenzoate
CID 8647828
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 7785331
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
CID 8526571
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 7765259

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate (CID 8604079) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate is CCNC(=O)NC(=O)[C@@H](OC(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is TYVNGFVSXIQPBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16ClN3O6/c1-2-20-18(25)21-16(23)15(11-6-4-3-5-7-11)28-17(24)13-10-12(19)8-9-14(13)22(26)27/h3-10,15H,2H2,1H3,(H2,20,21,23,25)/t15-/m0/s1.
What are the key properties of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 405.79 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 8604079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).