3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid

C12H17N7O3 — CID 67635538

IUPAC3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid
SMILESNCCN(CCC(=O)O)C(=O)Cc1nc(N)c2[nH]cnc2n1
InChIInChI=1S/C12H17N7O3/c13-2-4-19(3-1-9(21)22)8(20)5-7-17-11(14)10-12(18-7)16-6-15-10/h6H,1-5,13H2,(H,21,22)(H3,14,15,16,17,18)
InChIKeyXIQDZPJJOXZLGS-UHFFFAOYSA-N
MW307.31 g/mol
LogP-1.26
Rot. Bonds7

About 3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid

3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid (PubChem CID 67635538) has the molecular formula C12H17N7O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid
PubChem CID67635538
Molecular FormulaC12H17N7O3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid
SMILESNCCN(CCC(=O)O)C(=O)Cc1nc(N)c2[nH]cnc2n1
InChIInChI=1S/C12H17N7O3/c13-2-4-19(3-1-9(21)22)8(20)5-7-17-11(14)10-12(18-7)16-6-15-10/h6H,1-5,13H2,(H,21,22)(H3,14,15,16,17,18)
InChIKeyXIQDZPJJOXZLGS-UHFFFAOYSA-N
XLogP-1.26
TPSA164.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-N-(6-amino-7H-purin-2-yl)propanamide
CID 140616343
2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid
CID 5200989
2-ethyl-7H-purin-6-amine
CID 19795383
methyl 6-amino-7H-purine-2-carboxylate
CID 45089293
2-benzyl-7H-purin-6-amine
CID 15986830
(NZ)-N-[4-(6-amino-7H-purin-2-yl)butan-2-ylidene]hydroxylamine
CID 19762005
ethyl 6-amino-7H-purine-2-carboxylate
CID 131259142
2-[(6-amino-7H-purin-2-yl)methoxy]ethanol
CID 20566205
2-(2,2,3,3,3-pentafluoropropyl)-7H-purin-6-amine
CID 87990472
2-octyl-7H-purin-6-amine
CID 139890933
2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid
CID 157072098
4-[(6-amino-7H-purin-2-yl)methyl]benzenethiol
CID 139889521

Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid (CID 67635538) is 3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid is NCCN(CCC(=O)O)C(=O)Cc1nc(N)c2[nH]cnc2n1.
What is the InChIKey of 3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid?
The InChIKey is XIQDZPJJOXZLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O3/c13-2-4-19(3-1-9(21)22)8(20)5-7-17-11(14)10-12(18-7)16-6-15-10/h6H,1-5,13H2,(H,21,22)(H3,14,15,16,17,18).
What are the key properties of 3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid?
3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid has a molecular weight of 307.31 g/mol, XLogP of -1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl-[2-(6-amino-7H-purin-2-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 67635538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).