[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate

C18H23N3O6 — CID 8709913

IUPAC[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O6/c1-11-14(9-6-10-15(11)21(25)26)17(23)27-12(2)16(22)20-18(24)19-13-7-4-3-5-8-13/h6,9-10,12-13H,3-5,7-8H2,1-2H3,(H2,19,20,22,24)/t12-/m0/s1
InChIKeyVUHUXAAJHLGKBO-LBPRGKRZSA-N
MW377.40 g/mol
LogP2.61
Rot. Bonds5

About [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (PubChem CID 8709913) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
PubChem CID8709913
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O6/c1-11-14(9-6-10-15(11)21(25)26)17(23)27-12(2)16(22)20-18(24)19-13-7-4-3-5-8-13/h6,9-10,12-13H,3-5,7-8H2,1-2H3,(H2,19,20,22,24)/t12-/m0/s1
InChIKeyVUHUXAAJHLGKBO-LBPRGKRZSA-N
XLogP2.61
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.61
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'}

Analyze [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840512
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 7832955
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 7722733
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476830
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373032
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373033
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927258
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 43031206
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959484
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 46790726
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844460

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate (CID 8709913) is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is VUHUXAAJHLGKBO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-11-14(9-6-10-15(11)21(25)26)17(23)27-12(2)16(22)20-18(24)19-13-7-4-3-5-8-13/h6,9-10,12-13H,3-5,7-8H2,1-2H3,(H2,19,20,22,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate?
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 377.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 8709913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).