(2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid

C13H14BrN3O2 — CID 725459

IUPAC(2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1ncnc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C13H14BrN3O2/c1-7(2)11(13(18)19)17-12-9-5-8(14)3-4-10(9)15-6-16-12/h3-7,11H,1-2H3,(H,18,19)(H,15,16,17)/t11-/m0/s1
InChIKeyDNEQJGGESIPJGE-NSHDSACASA-N
MW324.18 g/mol
LogP2.91
Rot. Bonds4

About (2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid

(2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 725459) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is (2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid
PubChem CID725459
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name(2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](Nc1ncnc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C13H14BrN3O2/c1-7(2)11(13(18)19)17-12-9-5-8(14)3-4-10(9)15-6-16-12/h3-7,11H,1-2H3,(H,18,19)(H,15,16,17)/t11-/m0/s1
InChIKeyDNEQJGGESIPJGE-NSHDSACASA-N
XLogP2.91
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid (CID 725459) is (2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid is CC(C)[C@H](Nc1ncnc2ccc(Br)cc12)C(=O)O.
What is the InChIKey of (2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is DNEQJGGESIPJGE-NSHDSACASA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-7(2)11(13(18)19)17-12-9-5-8(14)3-4-10(9)15-6-16-12/h3-7,11H,1-2H3,(H,18,19)(H,15,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid?
(2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 324.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 725459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).