(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid

C17H23N3O5 — CID 122050224

IUPAC(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
SMILESCC(C)C[C@H](Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)C(=O)O
InChIInChI=1S/C17H23N3O5/c1-11(2)9-14(17(22)23)18-12-5-6-15(20(24)25)13(10-12)16(21)19-7-3-4-8-19/h5-6,10-11,14,18H,3-4,7-9H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyZBOLLOZMSOIJGT-AWEZNQCLSA-N
MW349.39 g/mol
LogP2.74
Rot. Bonds7

About (2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid

(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid (PubChem CID 122050224) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
PubChem CID122050224
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
SMILESCC(C)C[C@H](Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)C(=O)O
InChIInChI=1S/C17H23N3O5/c1-11(2)9-14(17(22)23)18-12-5-6-15(20(24)25)13(10-12)16(21)19-7-3-4-8-19/h5-6,10-11,14,18H,3-4,7-9H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyZBOLLOZMSOIJGT-AWEZNQCLSA-N
XLogP2.74
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
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'}

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Related Compounds

(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122049615
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
[2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 75390360
[5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 60527157
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 133439744
4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylanilino)pentanoic acid
CID 122062681
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid (CID 122050224) is (2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid is CC(C)C[C@H](Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid?
The InChIKey is ZBOLLOZMSOIJGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-11(2)9-14(17(22)23)18-12-5-6-15(20(24)25)13(10-12)16(21)19-7-3-4-8-19/h5-6,10-11,14,18H,3-4,7-9H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid?
(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid has a molecular weight of 349.39 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid is sourced from PubChem (CID 122050224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).