2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid

C13H20N4O4 — CID 74235077

IUPAC2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESC[C@@]1(O)CCN(Cc2cnc(NCC(=O)O)nc2)C[C@@H]1O
InChIInChI=1S/C13H20N4O4/c1-13(21)2-3-17(8-10(13)18)7-9-4-14-12(15-5-9)16-6-11(19)20/h4-5,10,18,21H,2-3,6-8H2,1H3,(H,19,20)(H,14,15,16)/t10-,13+/m0/s1
InChIKeyWZQSCMFGQGPSFL-GXFFZTMASA-N
MW296.33 g/mol
LogP-0.71
Rot. Bonds5

About 2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid

2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 74235077) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
PubChem CID74235077
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
SMILESC[C@@]1(O)CCN(Cc2cnc(NCC(=O)O)nc2)C[C@@H]1O
InChIInChI=1S/C13H20N4O4/c1-13(21)2-3-17(8-10(13)18)7-9-4-14-12(15-5-9)16-6-11(19)20/h4-5,10,18,21H,2-3,6-8H2,1H3,(H,19,20)(H,14,15,16)/t10-,13+/m0/s1
InChIKeyWZQSCMFGQGPSFL-GXFFZTMASA-N
XLogP-0.71
TPSA118.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid (CID 74235077) is 2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid is C[C@@]1(O)CCN(Cc2cnc(NCC(=O)O)nc2)C[C@@H]1O.
What is the InChIKey of 2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is WZQSCMFGQGPSFL-GXFFZTMASA-N. The full InChI is InChI=1S/C13H20N4O4/c1-13(21)2-3-17(8-10(13)18)7-9-4-14-12(15-5-9)16-6-11(19)20/h4-5,10,18,21H,2-3,6-8H2,1H3,(H,19,20)(H,14,15,16)/t10-,13+/m0/s1.
What are the key properties of 2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid?
2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 296.33 g/mol, XLogP of -0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 74235077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).