5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid

C12H15FN2O4 — CID 104681163

IUPAC5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid
SMILESNCCCC(Cc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15FN2O4/c13-10-3-4-11(15(18)19)9(7-10)6-8(12(16)17)2-1-5-14/h3-4,7-8H,1-2,5-6,14H2,(H,16,17)
InChIKeyCLZNTVDWGCHDKG-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.72
Rot. Bonds7

About 5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid

5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid (PubChem CID 104681163) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid
PubChem CID104681163
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid
SMILESNCCCC(Cc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H15FN2O4/c13-10-3-4-11(15(18)19)9(7-10)6-8(12(16)17)2-1-5-14/h3-4,7-8H,1-2,5-6,14H2,(H,16,17)
InChIKeyCLZNTVDWGCHDKG-UHFFFAOYSA-N
XLogP1.72
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.72
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

3-(5-fluoro-2-nitrophenyl)propan-1-amine
CID 43445800
N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 81493923
2-chloro-3-(5-fluoro-2-nitrophenyl)propanamide
CID 104513275
N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine
CID 62275208
3-[(5-fluoro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344042
methyl 3-amino-4-(5-fluoro-2-nitrophenyl)butanoate
CID 138688284
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
(1R)-1-(5-fluoro-2-nitrophenyl)pentane-1,5-diamine
CID 171205999
1-(5-fluoro-2-nitrophenyl)-4-methylpentan-2-amine
CID 65020156
2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912726
1-(5-fluoro-2-nitrophenyl)-N-methylpropan-2-amine
CID 63199917
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid
CID 105352718

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid?
The IUPAC name of 5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid (CID 104681163) is 5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid.
What is the SMILES notation for 5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid?
The canonical SMILES for 5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid is NCCCC(Cc1cc(F)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid?
The InChIKey is CLZNTVDWGCHDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c13-10-3-4-11(15(18)19)9(7-10)6-8(12(16)17)2-1-5-14/h3-4,7-8H,1-2,5-6,14H2,(H,16,17).
What are the key properties of 5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid?
5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid has a molecular weight of 270.26 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5-fluoro-2-nitrophenyl)methyl]pentanoic acid is sourced from PubChem (CID 104681163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).