2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid

C13H16N2O5 — CID 115923925

IUPAC2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-2-4-11(13(17)18)14-12(16)8-9-5-3-6-10(7-9)15(19)20/h3,5-7,11H,2,4,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyMMOKPZZZCKHZTR-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.51
Rot. Bonds7

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

2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid (PubChem CID 115923925) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
PubChem CID115923925
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
SMILESCCCC(NC(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-2-4-11(13(17)18)14-12(16)8-9-5-3-6-10(7-9)15(19)20/h3,5-7,11H,2,4,8H2,1H3,(H,14,16)(H,17,18)
InChIKeyMMOKPZZZCKHZTR-UHFFFAOYSA-N
XLogP1.51
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.51
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

(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid
CID 104540991
2-acetamido-3-[(3-nitrophenyl)methylsulfinyl]propanoic acid
CID 107768625
(2S)-2-[(3-nitrophenyl)carbamoylamino]hexanoic acid
CID 107144866
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185
sodium 2-(3-nitrophenyl)acetate
CID 20571503
ethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(3-nitrophenyl)acetyl]amino]propanoyl]amino]butanoate
CID 22895023
(2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]pentanoic acid
CID 107562809
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid (CID 115923925) is 2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid is CCCC(NC(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid?
The InChIKey is MMOKPZZZCKHZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-4-11(13(17)18)14-12(16)8-9-5-3-6-10(7-9)15(19)20/h3,5-7,11H,2,4,8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid?
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 115923925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).