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

C16H21N3O5 — CID 122049615

IUPAC(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
SMILESCC(C)[C@H](Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)C(=O)O
InChIInChI=1S/C16H21N3O5/c1-10(2)14(16(21)22)17-11-5-6-13(19(23)24)12(9-11)15(20)18-7-3-4-8-18/h5-6,9-10,14,17H,3-4,7-8H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyMJNRGAVNIXYBIL-AWEZNQCLSA-N
MW335.36 g/mol
LogP2.35
Rot. Bonds6

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

(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid (PubChem CID 122049615) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
PubChem CID122049615
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
SMILESCC(C)[C@H](Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)C(=O)O
InChIInChI=1S/C16H21N3O5/c1-10(2)14(16(21)22)17-11-5-6-13(19(23)24)12(9-11)15(20)18-7-3-4-8-18/h5-6,9-10,14,17H,3-4,7-8H2,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyMJNRGAVNIXYBIL-AWEZNQCLSA-N
XLogP2.35
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.35
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)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
CID 122050224
(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
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid
CID 63265011
(5-hydrazinyl-2-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 55051176

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid (CID 122049615) is (2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid is CC(C)[C@H](Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid?
The InChIKey is MJNRGAVNIXYBIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-10(2)14(16(21)22)17-11-5-6-13(19(23)24)12(9-11)15(20)18-7-3-4-8-18/h5-6,9-10,14,17H,3-4,7-8H2,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid?
(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid has a molecular weight of 335.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid is sourced from PubChem (CID 122049615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).