(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid

C14H19N5O5 — CID 119360373

IUPAC(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)C(=O)O
InChIInChI=1S/C14H19N5O5/c1-6(2)9(13(22)23)17-8(20)5-4-7-15-10-11(16-7)19(3)14(24)18-12(10)21/h6,9H,4-5H2,1-3H3,(H,15,16)(H,17,20)(H,22,23)(H,18,21,24)/t9-/m0/s1
InChIKeySXXSHKYVQKNQSH-VIFPVBQESA-N
MW337.34 g/mol
LogP-0.89
Rot. Bonds6

About (2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid

(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid (PubChem CID 119360373) has the molecular formula C14H19N5O5 and a molecular weight of 337.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid
PubChem CID119360373
Molecular FormulaC14H19N5O5
Molecular Weight337.34 g/mol
Exact Mass337.14
IUPAC Name(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)C(=O)O
InChIInChI=1S/C14H19N5O5/c1-6(2)9(13(22)23)17-8(20)5-4-7-15-10-11(16-7)19(3)14(24)18-12(10)21/h6,9H,4-5H2,1-3H3,(H,15,16)(H,17,20)(H,22,23)(H,18,21,24)/t9-/m0/s1
InChIKeySXXSHKYVQKNQSH-VIFPVBQESA-N
XLogP-0.89
TPSA149.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid (CID 119360373) is (2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid is CC(C)[C@H](NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid?
The InChIKey is SXXSHKYVQKNQSH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19N5O5/c1-6(2)9(13(22)23)17-8(20)5-4-7-15-10-11(16-7)19(3)14(24)18-12(10)21/h6,9H,4-5H2,1-3H3,(H,15,16)(H,17,20)(H,22,23)(H,18,21,24)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid?
(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid has a molecular weight of 337.34 g/mol, XLogP of -0.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 119360373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).