2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid

C24H34N2O4 — CID 67617115

IUPAC2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid
SMILESCC(CCNC(=O)OC(C)(C)C)CCN(CC(=O)O)Cc1cccc2ccccc12
InChIInChI=1S/C24H34N2O4/c1-18(12-14-25-23(29)30-24(2,3)4)13-15-26(17-22(27)28)16-20-10-7-9-19-8-5-6-11-21(19)20/h5-11,18H,12-17H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyWXDSHWJJJSZWNM-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.67
Rot. Bonds10

About 2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid

2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid (PubChem CID 67617115) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid
PubChem CID67617115
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid
SMILESCC(CCNC(=O)OC(C)(C)C)CCN(CC(=O)O)Cc1cccc2ccccc12
InChIInChI=1S/C24H34N2O4/c1-18(12-14-25-23(29)30-24(2,3)4)13-15-26(17-22(27)28)16-20-10-7-9-19-8-5-6-11-21(19)20/h5-11,18H,12-17H2,1-4H3,(H,25,29)(H,27,28)
InChIKeyWXDSHWJJJSZWNM-UHFFFAOYSA-N
XLogP4.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid (CID 67617115) is 2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid is CC(CCNC(=O)OC(C)(C)C)CCN(CC(=O)O)Cc1cccc2ccccc12.
What is the InChIKey of 2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid?
The InChIKey is WXDSHWJJJSZWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-18(12-14-25-23(29)30-24(2,3)4)13-15-26(17-22(27)28)16-20-10-7-9-19-8-5-6-11-21(19)20/h5-11,18H,12-17H2,1-4H3,(H,25,29)(H,27,28).
What are the key properties of 2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid?
2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid has a molecular weight of 414.55 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-(naphthalen-1-ylmethyl)amino]acetic acid is sourced from PubChem (CID 67617115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).