2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid

C14H17N3O2S — CID 21003890

IUPAC2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid
SMILESCC(C)c1nc(SCC(N)C(=O)O)c2ccccc2n1
InChIInChI=1S/C14H17N3O2S/c1-8(2)12-16-11-6-4-3-5-9(11)13(17-12)20-7-10(15)14(18)19/h3-6,8,10H,7,15H2,1-2H3,(H,18,19)
InChIKeyMWJQWNNDDZMVRY-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.26
Rot. Bonds5

About 2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid

2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid (PubChem CID 21003890) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid
PubChem CID21003890
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid
SMILESCC(C)c1nc(SCC(N)C(=O)O)c2ccccc2n1
InChIInChI=1S/C14H17N3O2S/c1-8(2)12-16-11-6-4-3-5-9(11)13(17-12)20-7-10(15)14(18)19/h3-6,8,10H,7,15H2,1-2H3,(H,18,19)
InChIKeyMWJQWNNDDZMVRY-UHFFFAOYSA-N
XLogP2.26
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-propan-2-ylquinazolin-4-yl)amino]propanoic acid
CID 21003858
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
N-(5-methyl-1,2-oxazol-3-yl)-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide
CID 1442803
N-(2-morpholin-4-ylphenyl)-2-(2-propan-2-ylquinazolin-4-yl)sulfanylacetamide
CID 1442832
2-(6-fluoro-2-propan-2-ylquinazolin-4-yl)sulfanylacetic acid
CID 165499169
3-hydroxy-2-[(2-propan-2-ylquinazolin-4-yl)amino]butanoic acid
CID 21003866
2-methyl-3-(3-methylquinoxalin-2-yl)sulfanylpropanoic acid
CID 64916743
2-[(2-propan-2-ylquinazolin-4-yl)sulfanylmethyl]-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one
CID 19798657
2-amino-3-(4-ethylphenyl)sulfanylpropanoic acid
CID 117034707
(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid
CID 107773149
2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid
CID 26608952

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid (CID 21003890) is 2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid is CC(C)c1nc(SCC(N)C(=O)O)c2ccccc2n1.
What is the InChIKey of 2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid?
The InChIKey is MWJQWNNDDZMVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-8(2)12-16-11-6-4-3-5-9(11)13(17-12)20-7-10(15)14(18)19/h3-6,8,10H,7,15H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid?
2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid has a molecular weight of 291.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-propan-2-ylquinazolin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 21003890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).