(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid

C20H19N3O5 — CID 6353140

IUPAC(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C20H19N3O5/c1-12(19(26)27)21-17(24)16(11-13-7-3-2-4-8-13)23-18(25)14-9-5-6-10-15(14)22-20(23)28/h2-10,12,16H,11H2,1H3,(H,21,24)(H,22,28)(H,26,27)/t12-,16?/m0/s1
InChIKeyWJPNVQICIMFNCZ-HKALDPMFSA-N
MW381.39 g/mol
LogP1.06
Rot. Bonds6

About (2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 6353140) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
PubChem CID6353140
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C20H19N3O5/c1-12(19(26)27)21-17(24)16(11-13-7-3-2-4-8-13)23-18(25)14-9-5-6-10-15(14)22-20(23)28/h2-10,12,16H,11H2,1H3,(H,21,24)(H,22,28)(H,26,27)/t12-,16?/m0/s1
InChIKeyWJPNVQICIMFNCZ-HKALDPMFSA-N
XLogP1.06
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid
CID 6851381
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 163039236
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 6573216
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4838562
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 163086428
2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid
CID 4836848
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 4964759
3-(acetamidomethylsulfanyl)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 4965963
(2R)-N-[2-(dimethylsulfamoyl)ethyl]-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamide
CID 126418506
(2S)-2-[[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 7095025
(2R)-2-[[(2S,3S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 95373821
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide
CID 126417775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid (CID 6353140) is (2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid is C[C@H](NC(=O)C(Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is WJPNVQICIMFNCZ-HKALDPMFSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-12(19(26)27)21-17(24)16(11-13-7-3-2-4-8-13)23-18(25)14-9-5-6-10-15(14)22-20(23)28/h2-10,12,16H,11H2,1H3,(H,21,24)(H,22,28)(H,26,27)/t12-,16?/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid?
(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 381.39 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 6353140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).