(2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid

C16H19N3O4 — CID 6851451

IUPAC(2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid
SMILESCC(C)[C@@H](C(=O)N[C@@H](C)C(=O)O)n1cnc2ccccc2c1=O
InChIInChI=1S/C16H19N3O4/c1-9(2)13(14(20)18-10(3)16(22)23)19-8-17-12-7-5-4-6-11(12)15(19)21/h4-10,13H,1-3H3,(H,18,20)(H,22,23)/t10-,13-/m0/s1
InChIKeyVXUBPNBUIZIJRI-GWCFXTLKSA-N
MW317.35 g/mol
LogP1.18
Rot. Bonds5

About (2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid

(2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid (PubChem CID 6851451) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid
PubChem CID6851451
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid
SMILESCC(C)[C@@H](C(=O)N[C@@H](C)C(=O)O)n1cnc2ccccc2c1=O
InChIInChI=1S/C16H19N3O4/c1-9(2)13(14(20)18-10(3)16(22)23)19-8-17-12-7-5-4-6-11(12)15(19)21/h4-10,13H,1-3H3,(H,18,20)(H,22,23)/t10-,13-/m0/s1
InChIKeyVXUBPNBUIZIJRI-GWCFXTLKSA-N
XLogP1.18
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid
CID 4835706
2-[[3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]amino]propanoic acid
CID 4886449
(2S)-N-(4-fluorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 7632851
(2S)-2-(4-oxoquinazolin-3-yl)propanoic acid
CID 771110
N-(2,4-dichlorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 4906801
3-methyl-2-[[4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]butanoic acid
CID 4835127
N-(3-chloro-4-fluorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 4871403
N-(4-bromo-2-fluorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 4899775
2-[[3-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]acetic acid
CID 4834759
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 7632540
dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate
CID 4967103
2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid
CID 4836848

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid (CID 6851451) is (2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid is CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)O)n1cnc2ccccc2c1=O.
What is the InChIKey of (2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid?
The InChIKey is VXUBPNBUIZIJRI-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-9(2)13(14(20)18-10(3)16(22)23)19-8-17-12-7-5-4-6-11(12)15(19)21/h4-10,13H,1-3H3,(H,18,20)(H,22,23)/t10-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid is sourced from PubChem (CID 6851451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).