(2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid

C12H16N2O6 — CID 70011055

IUPAC(2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid
SMILESCC(C)[C@H](N)C(=O)O.O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO4.C5H11NO2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(2)4(6)5(7)8/h1-4H,(H,9,10);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyASJOKNMFEYHENI-VWMHFEHESA-N
MW284.27 g/mol
LogP1.35
Rot. Bonds4

About (2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid

(2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid (PubChem CID 70011055) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid
PubChem CID70011055
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid
SMILESCC(C)[C@H](N)C(=O)O.O=C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO4.C5H11NO2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(2)4(6)5(7)8/h1-4H,(H,9,10);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyASJOKNMFEYHENI-VWMHFEHESA-N
XLogP1.35
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.35
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid (CID 70011055) is (2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid is CC(C)[C@H](N)C(=O)O.O=C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid?
The InChIKey is ASJOKNMFEYHENI-VWMHFEHESA-N. The full InChI is InChI=1S/C7H5NO4.C5H11NO2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-3(2)4(6)5(7)8/h1-4H,(H,9,10);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid?
(2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid has a molecular weight of 284.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid is sourced from PubChem (CID 70011055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).