3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid

C19H29N5O2 — CID 133137954

IUPAC3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(N)nc(N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)c1CCC(=O)O
InChIInChI=1S/C19H29N5O2/c1-12-16(6-7-17(25)26)18(22-19(20)21-12)24-10-14-4-5-15(11-24)23(9-14)8-13-2-3-13/h13-15H,2-11H2,1H3,(H,25,26)(H2,20,21,22)/t14-,15-/m0/s1
InChIKeyFLAPGWMAVONBDJ-GJZGRUSLSA-N
MW359.47 g/mol
LogP1.70
Rot. Bonds6

About 3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid

3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid (PubChem CID 133137954) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid
PubChem CID133137954
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid
SMILESCc1nc(N)nc(N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)c1CCC(=O)O
InChIInChI=1S/C19H29N5O2/c1-12-16(6-7-17(25)26)18(22-19(20)21-12)24-10-14-4-5-15(11-24)23(9-14)8-13-2-3-13/h13-15H,2-11H2,1H3,(H,25,26)(H2,20,21,22)/t14-,15-/m0/s1
InChIKeyFLAPGWMAVONBDJ-GJZGRUSLSA-N
XLogP1.70
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid (CID 133137954) is 3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid is Cc1nc(N)nc(N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)c1CCC(=O)O.
What is the InChIKey of 3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid?
The InChIKey is FLAPGWMAVONBDJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-12-16(6-7-17(25)26)18(22-19(20)21-12)24-10-14-4-5-15(11-24)23(9-14)8-13-2-3-13/h13-15H,2-11H2,1H3,(H,25,26)(H2,20,21,22)/t14-,15-/m0/s1.
What are the key properties of 3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid?
3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid has a molecular weight of 359.47 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 133137954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).