2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid

C19H35N3O6 — CID 90457410

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCN1CCC(N(CC(=O)O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H35N3O6/c1-18(2,3)27-16(25)20-9-12-21-10-7-14(8-11-21)22(13-15(23)24)17(26)28-19(4,5)6/h14H,7-13H2,1-6H3,(H,20,25)(H,23,24)
InChIKeySNRBABOGAHAUDP-UHFFFAOYSA-N
MW401.50 g/mol
LogP2.30
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid (PubChem CID 90457410) has the molecular formula C19H35N3O6 and a molecular weight of 401.50 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid
PubChem CID90457410
Molecular FormulaC19H35N3O6
Molecular Weight401.50 g/mol
Exact Mass401.25
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid
SMILESCC(C)(C)OC(=O)NCCN1CCC(N(CC(=O)O)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H35N3O6/c1-18(2,3)27-16(25)20-9-12-21-10-7-14(8-11-21)22(13-15(23)24)17(26)28-19(4,5)6/h14H,7-13H2,1-6H3,(H,20,25)(H,23,24)
InChIKeySNRBABOGAHAUDP-UHFFFAOYSA-N
XLogP2.30
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid (CID 90457410) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid is CC(C)(C)OC(=O)NCCN1CCC(N(CC(=O)O)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid?
The InChIKey is SNRBABOGAHAUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O6/c1-18(2,3)27-16(25)20-9-12-21-10-7-14(8-11-21)22(13-15(23)24)17(26)28-19(4,5)6/h14H,7-13H2,1-6H3,(H,20,25)(H,23,24).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid has a molecular weight of 401.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]amino]acetic acid is sourced from PubChem (CID 90457410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).