(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid

C11H12N2O6 — CID 71443717

IUPAC(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H12N2O6/c12-9(11(15)16)5-6-10(14)19-8-3-1-7(2-4-8)13(17)18/h1-4,9H,5-6,12H2,(H,15,16)/t9-/m0/s1
InChIKeyGZNVSDIMDNPHID-VIFPVBQESA-N
MW268.22 g/mol
LogP0.69
Rot. Bonds6

About (2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid

(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid (PubChem CID 71443717) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is (2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
PubChem CID71443717
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H12N2O6/c12-9(11(15)16)5-6-10(14)19-8-3-1-7(2-4-8)13(17)18/h1-4,9H,5-6,12H2,(H,15,16)/t9-/m0/s1
InChIKeyGZNVSDIMDNPHID-VIFPVBQESA-N
XLogP0.69
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-amino-12-(4-nitrophenoxy)dodecanoic acid
CID 145451105
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) pent-4-ynoate
CID 59471197
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid
CID 159031009
CID 174317395
CID 174317395
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
(4-nitrophenyl) hexacosanoate
CID 10907416
2-amino-5-(2-amino-5-nitrophenyl)-5-oxopentanoic acid
CID 66694556

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid (CID 71443717) is (2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid is N[C@@H](CCC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid?
The InChIKey is GZNVSDIMDNPHID-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O6/c12-9(11(15)16)5-6-10(14)19-8-3-1-7(2-4-8)13(17)18/h1-4,9H,5-6,12H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid?
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid has a molecular weight of 268.22 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid is sourced from PubChem (CID 71443717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).