3-methyl-2-(7H-purin-6-ylamino)butanoic acid

C10H13N5O2 — CID 4136995

IUPAC3-methyl-2-(7H-purin-6-ylamino)butanoic acid
SMILESCC(C)C(Nc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C10H13N5O2/c1-5(2)6(10(16)17)15-9-7-8(12-3-11-7)13-4-14-9/h3-6H,1-2H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyNYRSRNGSMXWKQV-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.87
Rot. Bonds4

About 3-methyl-2-(7H-purin-6-ylamino)butanoic acid

3-methyl-2-(7H-purin-6-ylamino)butanoic acid (PubChem CID 4136995) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 3-methyl-2-(7H-purin-6-ylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(7H-purin-6-ylamino)butanoic acid
PubChem CID4136995
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name3-methyl-2-(7H-purin-6-ylamino)butanoic acid
SMILESCC(C)C(Nc1ncnc2nc[nH]c12)C(=O)O
InChIInChI=1S/C10H13N5O2/c1-5(2)6(10(16)17)15-9-7-8(12-3-11-7)13-4-14-9/h3-6H,1-2H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyNYRSRNGSMXWKQV-UHFFFAOYSA-N
XLogP0.87
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(7H-purin-6-ylcarbamoylamino)propanoic acid
CID 131853482
(2S)-2-(7H-purin-6-ylamino)hexanoic acid;hydrochloride
CID 167991552
(2R)-3-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 122050876
(2S)-2-chloro-N-(7H-purin-6-yl)propanamide
CID 41214843
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
N-but-3-yn-2-yl-7H-purin-6-amine
CID 114417890
2-[(7H-purin-6-ylamino)methyl]butanoic acid
CID 65226734
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
N-[(2S)-1-methoxypropan-2-yl]-7H-purin-6-amine
CID 40514758
3-methyl-1-(7H-purin-6-ylamino)butan-2-ol
CID 5042339
ethyl 4-(7H-purin-6-ylamino)pentanoate
CID 133407098
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-7H-purin-6-amine
CID 69097613

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(7H-purin-6-ylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(7H-purin-6-ylamino)butanoic acid (CID 4136995) is 3-methyl-2-(7H-purin-6-ylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(7H-purin-6-ylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(7H-purin-6-ylamino)butanoic acid is CC(C)C(Nc1ncnc2nc[nH]c12)C(=O)O.
What is the InChIKey of 3-methyl-2-(7H-purin-6-ylamino)butanoic acid?
The InChIKey is NYRSRNGSMXWKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-5(2)6(10(16)17)15-9-7-8(12-3-11-7)13-4-14-9/h3-6H,1-2H3,(H,16,17)(H2,11,12,13,14,15).
What are the key properties of 3-methyl-2-(7H-purin-6-ylamino)butanoic acid?
3-methyl-2-(7H-purin-6-ylamino)butanoic acid has a molecular weight of 235.25 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(7H-purin-6-ylamino)butanoic acid is sourced from PubChem (CID 4136995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).