(2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid

C8H12N4O4 — CID 10398865

IUPAC(2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid
SMILESN[C@@H](CCCn1ccnc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H12N4O4/c9-6(7(13)14)2-1-4-11-5-3-10-8(11)12(15)16/h3,5-6H,1-2,4,9H2,(H,13,14)/t6-/m0/s1
InChIKeyNKTOUHFYQOUUIU-LURJTMIESA-N
MW228.21 g/mol
LogP-0.02
Rot. Bonds6

About (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid

(2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid (PubChem CID 10398865) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid
PubChem CID10398865
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name(2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid
SMILESN[C@@H](CCCn1ccnc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H12N4O4/c9-6(7(13)14)2-1-4-11-5-3-10-8(11)12(15)16/h3,5-6H,1-2,4,9H2,(H,13,14)/t6-/m0/s1
InChIKeyNKTOUHFYQOUUIU-LURJTMIESA-N
XLogP-0.02
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.02
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid?
The IUPAC name of (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid (CID 10398865) is (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid is N[C@@H](CCCn1ccnc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid?
The InChIKey is NKTOUHFYQOUUIU-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N4O4/c9-6(7(13)14)2-1-4-11-5-3-10-8(11)12(15)16/h3,5-6H,1-2,4,9H2,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid?
(2S)-2-amino-5-(2-nitroimidazol-1-yl)pentanoic acid has a molecular weight of 228.21 g/mol, XLogP of -0.02, 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-(2-nitroimidazol-1-yl)pentanoic acid is sourced from PubChem (CID 10398865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).