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

C13H17N3O2 — CID 67038235

IUPAC(2S)-2-amino-3-methylbutanoic acid;quinazoline
SMILESCC(C)[C@H](N)C(=O)O.c1ccc2ncncc2c1
InChIInChI=1S/C8H6N2.C5H11NO2/c1-2-4-8-7(3-1)5-9-6-10-8;1-3(2)4(6)5(7)8/h1-6H;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyKSNJMDNJFATAOH-VWMHFEHESA-N
MW247.30 g/mol
LogP1.68
Rot. Bonds2

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

(2S)-2-amino-3-methylbutanoic acid;quinazoline (PubChem CID 67038235) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;quinazoline.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;quinazoline
PubChem CID67038235
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;quinazoline
SMILESCC(C)[C@H](N)C(=O)O.c1ccc2ncncc2c1
InChIInChI=1S/C8H6N2.C5H11NO2/c1-2-4-8-7(3-1)5-9-6-10-8;1-3(2)4(6)5(7)8/h1-6H;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyKSNJMDNJFATAOH-VWMHFEHESA-N
XLogP1.68
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;quinazoline?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;quinazoline (CID 67038235) is (2S)-2-amino-3-methylbutanoic acid;quinazoline.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;quinazoline?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;quinazoline is CC(C)[C@H](N)C(=O)O.c1ccc2ncncc2c1.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;quinazoline?
The InChIKey is KSNJMDNJFATAOH-VWMHFEHESA-N. The full InChI is InChI=1S/C8H6N2.C5H11NO2/c1-2-4-8-7(3-1)5-9-6-10-8;1-3(2)4(6)5(7)8/h1-6H;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;quinazoline?
(2S)-2-amino-3-methylbutanoic acid;quinazoline has a molecular weight of 247.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;quinazoline is sourced from PubChem (CID 67038235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).