(2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid

C14H15F2N3O2 — CID 122049640

IUPAC(2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1nc(C(F)F)nc2ccccc12)C(=O)O
InChIInChI=1S/C14H15F2N3O2/c1-7(2)10(14(20)21)18-12-8-5-3-4-6-9(8)17-13(19-12)11(15)16/h3-7,10-11H,1-2H3,(H,20,21)(H,17,18,19)/t10-/m0/s1
InChIKeyMXNQYQWFOHPXCS-JTQLQIEISA-N
MW295.29 g/mol
LogP3.09
Rot. Bonds5

About (2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid (PubChem CID 122049640) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
PubChem CID122049640
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1nc(C(F)F)nc2ccccc12)C(=O)O
InChIInChI=1S/C14H15F2N3O2/c1-7(2)10(14(20)21)18-12-8-5-3-4-6-9(8)17-13(19-12)11(15)16/h3-7,10-11H,1-2H3,(H,20,21)(H,17,18,19)/t10-/m0/s1
InChIKeyMXNQYQWFOHPXCS-JTQLQIEISA-N
XLogP3.09
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 122050851
3-hydroxy-2-[(2-propan-2-ylquinazolin-4-yl)amino]butanoic acid
CID 21003866
2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid
CID 21003858
2-(difluoromethyl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]quinazolin-4-amine
CID 56575108
(2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid
CID 725448
4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid
CID 122059166
N-[1-(1-benzofuran-2-yl)ethyl]-2-(difluoromethyl)quinazolin-4-amine
CID 56553921
(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid
CID 137098060
2-[(7-hydroxyisoquinolin-1-yl)amino]-3-methylbutanoic acid
CID 106536074
2-(difluoromethyl)-N-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]quinazolin-4-amine
CID 95769191
(2S,3S)-2-(acridin-9-ylamino)-3-hydroxybutanoic acid
CID 7722645
2-(cinnolin-4-ylamino)-3-methylbutanoic acid
CID 63587102

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid (CID 122049640) is (2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid is CC(C)[C@H](Nc1nc(C(F)F)nc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid?
The InChIKey is MXNQYQWFOHPXCS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-7(2)10(14(20)21)18-12-8-5-3-4-6-9(8)17-13(19-12)11(15)16/h3-7,10-11H,1-2H3,(H,20,21)(H,17,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid has a molecular weight of 295.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 122049640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).