2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

C25H30N2O5 — CID 19048788

IUPAC2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIInChI=1S/C25H30N2O5/c1-25(2,3)32-24(31)26-15-16-4-8-19(9-5-16)23(30)27-21-11-10-18-7-6-17(13-22(28)29)12-20(18)14-21/h4-5,8-11,14,17H,6-7,12-13,15H2,1-3H3,(H,26,31)(H,27,30)(H,28,29)
InChIKeyZWWQFFULDXHYQO-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.54
Rot. Bonds6

About 2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 19048788) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID19048788
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1
InChIInChI=1S/C25H30N2O5/c1-25(2,3)32-24(31)26-15-16-4-8-19(9-5-16)23(30)27-21-11-10-18-7-6-17(13-22(28)29)12-20(18)14-21/h4-5,8-11,14,17H,6-7,12-13,15H2,1-3H3,(H,26,31)(H,27,30)(H,28,29)
InChIKeyZWWQFFULDXHYQO-UHFFFAOYSA-N
XLogP4.54
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 19048788) is 2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)O)CC3)cc1.
What is the InChIKey of 2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is ZWWQFFULDXHYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-25(2,3)32-24(31)26-15-16-4-8-19(9-5-16)23(30)27-21-11-10-18-7-6-17(13-22(28)29)12-20(18)14-21/h4-5,8-11,14,17H,6-7,12-13,15H2,1-3H3,(H,26,31)(H,27,30)(H,28,29).
What are the key properties of 2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 438.52 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 19048788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).