(3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid

C25H32N2O5 — CID 66786533

IUPAC(3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](C(=O)O)C1)Cc1ccc2ccccc2c1
InChIInChI=1S/C25H32N2O5/c1-25(2,3)32-24(31)26-21(14-17-10-11-18-7-4-5-8-19(18)13-17)15-22(28)27-12-6-9-20(16-27)23(29)30/h4-5,7-8,10-11,13,20-21H,6,9,12,14-16H2,1-3H3,(H,26,31)(H,29,30)/t20-,21-/m1/s1
InChIKeyLVXUNWINXBALHP-NHCUHLMSSA-N
MW440.54 g/mol
LogP3.99
Rot. Bonds6

About (3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid

(3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid (PubChem CID 66786533) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid
PubChem CID66786533
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](C(=O)O)C1)Cc1ccc2ccccc2c1
InChIInChI=1S/C25H32N2O5/c1-25(2,3)32-24(31)26-21(14-17-10-11-18-7-4-5-8-19(18)13-17)15-22(28)27-12-6-9-20(16-27)23(29)30/h4-5,7-8,10-11,13,20-21H,6,9,12,14-16H2,1-3H3,(H,26,31)(H,29,30)/t20-,21-/m1/s1
InChIKeyLVXUNWINXBALHP-NHCUHLMSSA-N
XLogP3.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid (CID 66786533) is (3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](C(=O)O)C1)Cc1ccc2ccccc2c1.
What is the InChIKey of (3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid?
The InChIKey is LVXUNWINXBALHP-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-25(2,3)32-24(31)26-21(14-17-10-11-18-7-4-5-8-19(18)13-17)15-22(28)27-12-6-9-20(16-27)23(29)30/h4-5,7-8,10-11,13,20-21H,6,9,12,14-16H2,1-3H3,(H,26,31)(H,29,30)/t20-,21-/m1/s1.
What are the key properties of (3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid?
(3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid has a molecular weight of 440.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 66786533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).