2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid

C14H18N2O6 — CID 119191900

IUPAC2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid
SMILESCCCC(C)(NC(=O)COc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-3-7-14(2,13(18)19)15-12(17)9-22-11-6-4-5-10(8-11)16(20)21/h4-6,8H,3,7,9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyPKOZBESSIZFZHI-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.73
Rot. Bonds8

About 2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid

2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid (PubChem CID 119191900) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid
PubChem CID119191900
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid
SMILESCCCC(C)(NC(=O)COc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H18N2O6/c1-3-7-14(2,13(18)19)15-12(17)9-22-11-6-4-5-10(8-11)16(20)21/h4-6,8H,3,7,9H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyPKOZBESSIZFZHI-UHFFFAOYSA-N
XLogP1.73
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.73
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

N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenoxy)acetamide
CID 43500706
2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid
CID 79789555
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185
(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide
CID 7865319
2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-2-methylpentanoic acid
CID 120517024
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052
N-tert-butyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586964
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440
1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
CID 65452394
N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 115735196
4-ethoxy-N'-[2-(3-nitrophenoxy)acetyl]benzohydrazide
CID 46575952

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid?
The IUPAC name of 2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid (CID 119191900) is 2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid is CCCC(C)(NC(=O)COc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid?
The InChIKey is PKOZBESSIZFZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-3-7-14(2,13(18)19)15-12(17)9-22-11-6-4-5-10(8-11)16(20)21/h4-6,8H,3,7,9H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid?
2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119191900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).