3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid

C14H18N2O5 — CID 62965783

IUPAC3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O5/c1-10(9-14(18)19)8-13(17)15-7-6-11-2-4-12(5-3-11)16(20)21/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyIZXDTHZGBJLGLK-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.75
Rot. Bonds8

About 3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid

3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid (PubChem CID 62965783) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
PubChem CID62965783
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O5/c1-10(9-14(18)19)8-13(17)15-7-6-11-2-4-12(5-3-11)16(20)21/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyIZXDTHZGBJLGLK-UHFFFAOYSA-N
XLogP1.75
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
3-(aminomethyl)-N-[2-(4-nitrophenyl)ethyl]pentanamide
CID 81087222
2-(methylamino)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61219292
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
3-(4-methoxyphenyl)-N-[2-(4-nitrophenyl)ethyl]butanamide
CID 110311190
propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate
CID 139655382
N-[2-(4-nitrophenyl)ethyl]pentanamide
CID 110294427
4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 64888177
2-(4-acetamidophenyl)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 14180969

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid (CID 62965783) is 3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid?
The InChIKey is IZXDTHZGBJLGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-10(9-14(18)19)8-13(17)15-7-6-11-2-4-12(5-3-11)16(20)21/h2-5,10H,6-9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid?
3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 62965783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).