2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid

C15H17N3O4S — CID 4835959

IUPAC2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid
SMILESCSCCC(C(=O)NCC(=O)O)n1cnc2ccccc2c1=O
InChIInChI=1S/C15H17N3O4S/c1-23-7-6-12(14(21)16-8-13(19)20)18-9-17-11-5-3-2-4-10(11)15(18)22/h2-5,9,12H,6-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyZKBZOFADGLHAJX-UHFFFAOYSA-N
MW335.39 g/mol
LogP0.89
Rot. Bonds7

About 2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid

2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid (PubChem CID 4835959) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid
PubChem CID4835959
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid
SMILESCSCCC(C(=O)NCC(=O)O)n1cnc2ccccc2c1=O
InChIInChI=1S/C15H17N3O4S/c1-23-7-6-12(14(21)16-8-13(19)20)18-9-17-11-5-3-2-4-10(11)15(18)22/h2-5,9,12H,6-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyZKBZOFADGLHAJX-UHFFFAOYSA-N
XLogP0.89
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]acetic acid
CID 4834759
4-[[2-(4-oxoquinazolin-3-yl)-2-phenylacetyl]amino]butanoic acid
CID 4836394
(2S)-2-(4-oxoquinazolin-3-yl)propanoic acid
CID 771110
3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid
CID 4835127
(2S)-N-(1,2-oxazol-3-ylmethyl)-2-(4-oxoquinazolin-3-yl)propanamide
CID 126431279
(2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7633398
(2R)-2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 7579540
(2S)-2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 7579532
2-[[(2S)-4-methylsulfanyl-2-(tritylamino)butanoyl]amino]acetic acid
CID 154136658
(2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid
CID 6851451
(2R)-N-(3,4-dichlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7596180
4-methyl-2-[[4-methylsulfanyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]pentanoic acid
CID 4972870

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid (CID 4835959) is 2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid is CSCCC(C(=O)NCC(=O)O)n1cnc2ccccc2c1=O.
What is the InChIKey of 2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid?
The InChIKey is ZKBZOFADGLHAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-23-7-6-12(14(21)16-8-13(19)20)18-9-17-11-5-3-2-4-10(11)15(18)22/h2-5,9,12H,6-8H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid?
2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid has a molecular weight of 335.39 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methylsulfanyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]acetic acid is sourced from PubChem (CID 4835959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).