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

C17H21N3O5 — CID 6851381

IUPAC(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H21N3O5/c1-9(2)8-13(14(21)18-10(3)16(23)24)20-15(22)11-6-4-5-7-12(11)19-17(20)25/h4-7,9-10,13H,8H2,1-3H3,(H,18,21)(H,19,25)(H,23,24)/t10-,13-/m0/s1
InChIKeyWQZIGJIAACAXRE-GWCFXTLKSA-N
MW347.37 g/mol
LogP0.87
Rot. Bonds6

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

(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid (PubChem CID 6851381) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid
PubChem CID6851381
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C17H21N3O5/c1-9(2)8-13(14(21)18-10(3)16(23)24)20-15(22)11-6-4-5-7-12(11)19-17(20)25/h4-7,9-10,13H,8H2,1-3H3,(H,18,21)(H,19,25)(H,23,24)/t10-,13-/m0/s1
InChIKeyWQZIGJIAACAXRE-GWCFXTLKSA-N
XLogP0.87
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 6353140
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]-3-hydroxypropanoate
CID 7068675
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]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 163086428
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 125430947
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
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 51427958
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
CID 15860182
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4838562
(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 29146333
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-2-phenylacetic acid
CID 51428003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid (CID 6851381) is (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)O)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is WQZIGJIAACAXRE-GWCFXTLKSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-9(2)8-13(14(21)18-10(3)16(23)24)20-15(22)11-6-4-5-7-12(11)19-17(20)25/h4-7,9-10,13H,8H2,1-3H3,(H,18,21)(H,19,25)(H,23,24)/t10-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 347.37 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 6851381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).