2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid

C14H17N3O2 — CID 21003858

IUPAC2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid
SMILESCC(Nc1nc(C(C)C)nc2ccccc12)C(=O)O
InChIInChI=1S/C14H17N3O2/c1-8(2)12-16-11-7-5-4-6-10(11)13(17-12)15-9(3)14(18)19/h4-9H,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyBSHFSFMGSNOJFW-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.64
Rot. Bonds4

About 2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid

2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid (PubChem CID 21003858) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid
PubChem CID21003858
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid
SMILESCC(Nc1nc(C(C)C)nc2ccccc12)C(=O)O
InChIInChI=1S/C14H17N3O2/c1-8(2)12-16-11-7-5-4-6-10(11)13(17-12)15-9(3)14(18)19/h4-9H,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyBSHFSFMGSNOJFW-UHFFFAOYSA-N
XLogP2.64
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-[(2-propan-2-ylquinazolin-4-yl)amino]butanoic acid
CID 21003866
2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]propanoic acid
CID 21003994
(2R)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 122050851
(2S)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 122049640
2-[[2-(pyridin-4-ylamino)quinazolin-4-yl]amino]propanoic acid
CID 91964013
2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid
CID 21003890
2-[[2-(3-chloroanilino)quinazolin-4-yl]amino]propanoic acid
CID 91963906
2-[(2-methylquinolin-4-yl)amino]propanoic acid
CID 43525417
2-[[2-(5-chloro-2-methylanilino)quinazolin-4-yl]amino]propanoic acid
CID 91963997
(2S)-2-[(6-ethyl-2-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 30254006
2-(1,2-benzoxazol-3-ylamino)propanoic acid
CID 69119449
2-[[2-(2,5-dimethoxyanilino)quinazolin-4-yl]amino]propanoic acid
CID 91964007

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid?
The IUPAC name of 2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid (CID 21003858) is 2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid?
The canonical SMILES for 2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid is CC(Nc1nc(C(C)C)nc2ccccc12)C(=O)O.
What is the InChIKey of 2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid?
The InChIKey is BSHFSFMGSNOJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8(2)12-16-11-7-5-4-6-10(11)13(17-12)15-9(3)14(18)19/h4-9H,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid?
2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid is sourced from PubChem (CID 21003858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).