(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid

C12H15N5O5 — CID 119369953

IUPAC(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)O
InChIInChI=1S/C12H15N5O5/c1-6(11(20)21)14-7(18)4-17-10(19)8-9(13-5-15(8)2)16(3)12(17)22/h5-6H,4H2,1-3H3,(H,14,18)(H,20,21)/t6-/m1/s1
InChIKeyJYCMXEXWIVBZKF-ZCFIWIBFSA-N
MW309.28 g/mol
LogP-1.98
Rot. Bonds4

About (2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid

(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid (PubChem CID 119369953) has the molecular formula C12H15N5O5 and a molecular weight of 309.28 g/mol. Its IUPAC name is (2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
PubChem CID119369953
Molecular FormulaC12H15N5O5
Molecular Weight309.28 g/mol
Exact Mass309.11
IUPAC Name(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)O
InChIInChI=1S/C12H15N5O5/c1-6(11(20)21)14-7(18)4-17-10(19)8-9(13-5-15(8)2)16(3)12(17)22/h5-6H,4H2,1-3H3,(H,14,18)(H,20,21)/t6-/m1/s1
InChIKeyJYCMXEXWIVBZKF-ZCFIWIBFSA-N
XLogP-1.98
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-1.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(2S)-1-hydroxybutan-2-yl]acetamide
CID 167977296
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 18161005
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 25352496
N-(3-aminobutyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide;hydrochloride
CID 119494937
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-[di(propan-2-yl)amino]ethyl]acetamide
CID 51153692
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylphenyl)acetamide
CID 26727406
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120654622
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 55369675
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
CID 51217863
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78825143

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid (CID 119369953) is (2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid is C[C@@H](NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid?
The InChIKey is JYCMXEXWIVBZKF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H15N5O5/c1-6(11(20)21)14-7(18)4-17-10(19)8-9(13-5-15(8)2)16(3)12(17)22/h5-6H,4H2,1-3H3,(H,14,18)(H,20,21)/t6-/m1/s1.
What are the key properties of (2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid?
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid has a molecular weight of 309.28 g/mol, XLogP of -1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119369953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).