[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate

C21H24N2O5 — CID 7772836

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
SMILESCC[C@@H](C)[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H24N2O5/c1-4-14(2)19(16-10-6-5-7-11-16)21(25)28-15(3)20(24)22-17-12-8-9-13-18(17)23(26)27/h5-15,19H,4H2,1-3H3,(H,22,24)/t14-,15+,19+/m1/s1
InChIKeyPFGSVJPUTVPRQV-VCBZYWHSSA-N
MW384.43 g/mol
LogP4.29
Rot. Bonds8

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate (PubChem CID 7772836) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
PubChem CID7772836
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
SMILESCC[C@@H](C)[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C21H24N2O5/c1-4-14(2)19(16-10-6-5-7-11-16)21(25)28-15(3)20(24)22-17-12-8-9-13-18(17)23(26)27/h5-15,19H,4H2,1-3H3,(H,22,24)/t14-,15+,19+/m1/s1
InChIKeyPFGSVJPUTVPRQV-VCBZYWHSSA-N
XLogP4.29
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate 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-(2-nitroanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821803
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
CID 55422375
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266015
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 7833634
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658630
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate
CID 55326441
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843622
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772782
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
CID 46622818
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984717

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate (CID 7772836) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate is CC[C@@H](C)[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate?
The InChIKey is PFGSVJPUTVPRQV-VCBZYWHSSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-14(2)19(16-10-6-5-7-11-16)21(25)28-15(3)20(24)22-17-12-8-9-13-18(17)23(26)27/h5-15,19H,4H2,1-3H3,(H,22,24)/t14-,15+,19+/m1/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate has a molecular weight of 384.43 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 7772836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).