2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid

C18H33N3O8 — CID 89409820

IUPAC2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)COCC(=O)O
InChIInChI=1S/C18H33N3O8/c1-17(2,3)28-15(25)19-7-9-21(13(22)11-27-12-14(23)24)10-8-20-16(26)29-18(4,5)6/h7-12H2,1-6H3,(H,19,25)(H,20,26)(H,23,24)
InChIKeyDAVDLFWMFDIXNC-UHFFFAOYSA-N
MW419.48 g/mol
LogP0.97
Rot. Bonds10

About 2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid

2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid (PubChem CID 89409820) has the molecular formula C18H33N3O8 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid
PubChem CID89409820
Molecular FormulaC18H33N3O8
Molecular Weight419.48 g/mol
Exact Mass419.23
IUPAC Name2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)COCC(=O)O
InChIInChI=1S/C18H33N3O8/c1-17(2,3)28-15(25)19-7-9-21(13(22)11-27-12-14(23)24)10-8-20-16(26)29-18(4,5)6/h7-12H2,1-6H3,(H,19,25)(H,20,26)(H,23,24)
InChIKeyDAVDLFWMFDIXNC-UHFFFAOYSA-N
XLogP0.97
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid (CID 89409820) is 2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid is CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid?
The InChIKey is DAVDLFWMFDIXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O8/c1-17(2,3)28-15(25)19-7-9-21(13(22)11-27-12-14(23)24)10-8-20-16(26)29-18(4,5)6/h7-12H2,1-6H3,(H,19,25)(H,20,26)(H,23,24).
What are the key properties of 2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid?
2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 419.48 g/mol, XLogP of 0.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 89409820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).