2-methyl-4-(quinazolin-4-ylamino)butanoic acid

C13H15N3O2 — CID 80539709

IUPAC2-methyl-4-(quinazolin-4-ylamino)butanoic acid
SMILESCC(CCNc1ncnc2ccccc12)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-9(13(17)18)6-7-14-12-10-4-2-3-5-11(10)15-8-16-12/h2-5,8-9H,6-7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyKOAVMYOBKIAMQK-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.15
Rot. Bonds5

About 2-methyl-4-(quinazolin-4-ylamino)butanoic acid

2-methyl-4-(quinazolin-4-ylamino)butanoic acid (PubChem CID 80539709) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-methyl-4-(quinazolin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(quinazolin-4-ylamino)butanoic acid
PubChem CID80539709
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-methyl-4-(quinazolin-4-ylamino)butanoic acid
SMILESCC(CCNc1ncnc2ccccc12)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-9(13(17)18)6-7-14-12-10-4-2-3-5-11(10)15-8-16-12/h2-5,8-9H,6-7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyKOAVMYOBKIAMQK-UHFFFAOYSA-N
XLogP2.15
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(quinazolin-4-ylamino)methyl]butanoic acid
CID 65226835
2-(quinazolin-4-ylamino)pentanoic acid
CID 3356607
4-(cinnolin-4-ylamino)-2-methylbutanoic acid
CID 80539553
3-hydroxy-2-(quinazolin-4-ylamino)propanoic acid
CID 2789318
N-tert-butyl-3-(quinazolin-4-ylamino)propanamide
CID 115609152
4-methoxy-2-(quinazolin-4-ylamino)butanoic acid
CID 55075952
N-butan-2-yl-4-(quinazolin-4-ylamino)butanamide
CID 110436131
3-methyl-4-(quinazolin-4-ylamino)butan-1-ol
CID 66106208
N-(2-methylpropyl)-2-(quinazolin-4-ylamino)acetamide
CID 49226597
(2R,3S)-3-methyl-2-(quinazolin-4-ylamino)pentanoic acid
CID 725448
3-methyl-1-(quinazolin-4-ylamino)butan-2-ol
CID 113240545
N-propyl-2-(quinazolin-4-ylamino)acetamide
CID 39165546

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(quinazolin-4-ylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(quinazolin-4-ylamino)butanoic acid (CID 80539709) is 2-methyl-4-(quinazolin-4-ylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(quinazolin-4-ylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(quinazolin-4-ylamino)butanoic acid is CC(CCNc1ncnc2ccccc12)C(=O)O.
What is the InChIKey of 2-methyl-4-(quinazolin-4-ylamino)butanoic acid?
The InChIKey is KOAVMYOBKIAMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(13(17)18)6-7-14-12-10-4-2-3-5-11(10)15-8-16-12/h2-5,8-9H,6-7H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-methyl-4-(quinazolin-4-ylamino)butanoic acid?
2-methyl-4-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 80539709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).