(2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

C16H17N3O5 — CID 51427997

IUPAC(2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](C(=O)N1CCC[C@H]1C(=O)O)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H17N3O5/c1-9(13(20)18-8-4-7-12(18)15(22)23)19-14(21)10-5-2-3-6-11(10)17-16(19)24/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,17,24)(H,22,23)/t9-,12+/m1/s1
InChIKeyFNWDLLVMQJJVLV-SKDRFNHKSA-N
MW331.33 g/mol
LogP0.33
Rot. Bonds3

About (2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 51427997) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID51427997
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name(2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](C(=O)N1CCC[C@H]1C(=O)O)n1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C16H17N3O5/c1-9(13(20)18-8-4-7-12(18)15(22)23)19-14(21)10-5-2-3-6-11(10)17-16(19)24/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,17,24)(H,22,23)/t9-,12+/m1/s1
InChIKeyFNWDLLVMQJJVLV-SKDRFNHKSA-N
XLogP0.33
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S,3R)-2-[[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 95372770
1-[2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 4966819
1-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]piperidine-2-carboxylic acid
CID 119176148
3-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-quinazoline-2,4-dione
CID 4911305
1-(2-anilinopropanoyl)pyrrolidine-2-carboxylic acid
CID 18623712
(2R)-1-(2-methyl-1H-indole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922406
(2S)-2-[[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]amino]-2-phenylacetic acid
CID 51428003
3-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-1H-quinazoline-2,4-dione
CID 4899772
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
(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
(2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 21311427

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 51427997) is (2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](C(=O)N1CCC[C@H]1C(=O)O)n1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of (2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FNWDLLVMQJJVLV-SKDRFNHKSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-9(13(20)18-8-4-7-12(18)15(22)23)19-14(21)10-5-2-3-6-11(10)17-16(19)24/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,17,24)(H,22,23)/t9-,12+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 51427997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).