2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C23H35NO5 — CID 172758080

IUPAC2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)c1cccc([C@H](C)C2CC2)c1OC(C)(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H35NO5/c1-14(2)17-9-8-10-18(15(3)16-11-12-16)19(17)28-23(7,20(25)26)13-24-21(27)29-22(4,5)6/h8-10,14-16H,11-13H2,1-7H3,(H,24,27)(H,25,26)/t15-,23?/m1/s1
InChIKeyLHNQFSFWZDERGS-NKTHEXPSSA-N
MW405.54 g/mol
LogP5.07
Rot. Bonds8

About 2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 172758080) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID172758080
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)c1cccc([C@H](C)C2CC2)c1OC(C)(CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H35NO5/c1-14(2)17-9-8-10-18(15(3)16-11-12-16)19(17)28-23(7,20(25)26)13-24-21(27)29-22(4,5)6/h8-10,14-16H,11-13H2,1-7H3,(H,24,27)(H,25,26)/t15-,23?/m1/s1
InChIKeyLHNQFSFWZDERGS-NKTHEXPSSA-N
XLogP5.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 172758080) is 2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)c1cccc([C@H](C)C2CC2)c1OC(C)(CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is LHNQFSFWZDERGS-NKTHEXPSSA-N. The full InChI is InChI=1S/C23H35NO5/c1-14(2)17-9-8-10-18(15(3)16-11-12-16)19(17)28-23(7,20(25)26)13-24-21(27)29-22(4,5)6/h8-10,14-16H,11-13H2,1-7H3,(H,24,27)(H,25,26)/t15-,23?/m1/s1.
What are the key properties of 2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 405.54 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 172758080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).