2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid

C19H30N4O6 — CID 21102139

IUPAC2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CN1CCc2[nH]ncc2C1)C(=O)O
InChIInChI=1S/C19H30N4O6/c1-18(2,3)28-16(26)23(17(27)29-19(4,5)6)14(15(24)25)11-22-8-7-13-12(10-22)9-20-21-13/h9,14H,7-8,10-11H2,1-6H3,(H,20,21)(H,24,25)
InChIKeyMTSVVPAPLGZQIS-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.39
Rot. Bonds4

About 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid

2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid (PubChem CID 21102139) has the molecular formula C19H30N4O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid
PubChem CID21102139
Molecular FormulaC19H30N4O6
Molecular Weight410.47 g/mol
Exact Mass410.22
IUPAC Name2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CN1CCc2[nH]ncc2C1)C(=O)O
InChIInChI=1S/C19H30N4O6/c1-18(2,3)28-16(26)23(17(27)29-19(4,5)6)14(15(24)25)11-22-8-7-13-12(10-22)9-20-21-13/h9,14H,7-8,10-11H2,1-6H3,(H,20,21)(H,24,25)
InChIKeyMTSVVPAPLGZQIS-UHFFFAOYSA-N
XLogP2.39
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid?
The IUPAC name of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid (CID 21102139) is 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid.
What is the SMILES notation for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid?
The canonical SMILES for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CN1CCc2[nH]ncc2C1)C(=O)O.
What is the InChIKey of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid?
The InChIKey is MTSVVPAPLGZQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O6/c1-18(2,3)28-16(26)23(17(27)29-19(4,5)6)14(15(24)25)11-22-8-7-13-12(10-22)9-20-21-13/h9,14H,7-8,10-11H2,1-6H3,(H,20,21)(H,24,25).
What are the key properties of 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid?
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid has a molecular weight of 410.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoic acid is sourced from PubChem (CID 21102139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).