(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid

C16H19N3O5 — CID 51427958

IUPAC(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C16H19N3O5/c1-8(2)12(15(22)23)18-13(20)9(3)19-14(21)10-6-4-5-7-11(10)17-16(19)24/h4-9,12H,1-3H3,(H,17,24)(H,18,20)(H,22,23)/t9-,12-/m1/s1
InChIKeyHIMYAJTYIBOJJY-BXKDBHETSA-N
MW333.34 g/mol
LogP0.48
Rot. Bonds5

About (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid

(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 51427958) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid
PubChem CID51427958
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)[C@@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O
InChIInChI=1S/C16H19N3O5/c1-8(2)12(15(22)23)18-13(20)9(3)19-14(21)10-6-4-5-7-11(10)17-16(19)24/h4-9,12H,1-3H3,(H,17,24)(H,18,20)(H,22,23)/t9-,12-/m1/s1
InChIKeyHIMYAJTYIBOJJY-BXKDBHETSA-N
XLogP0.48
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-2-phenylacetic acid
CID 51428003
(2R,3R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 51427974
2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 4838562
2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoyl]amino]propanoic acid
CID 4836848
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 6573216
2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanoic acid
CID 15860182
N-(4-acetamidophenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4910445
(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-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 6353140
5-amino-2-[[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 4964759
N-(4-acetylphenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 4911728
(2S)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanoyl]amino]propanoic acid
CID 6851381

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid (CID 51427958) is (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)[C@@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is HIMYAJTYIBOJJY-BXKDBHETSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-8(2)12(15(22)23)18-13(20)9(3)19-14(21)10-6-4-5-7-11(10)17-16(19)24/h4-9,12H,1-3H3,(H,17,24)(H,18,20)(H,22,23)/t9-,12-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid?
(2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 333.34 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 51427958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).