2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid

C27H32N2O4 — CID 143736706

IUPAC2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)C1CCC(c2ccc(NC(=O)C3C[C@H]3c3ccccc3)cc2)CC1)C(=O)O
InChIInChI=1S/C27H32N2O4/c1-27(2,26(32)33)29-24(30)20-10-8-17(9-11-20)18-12-14-21(15-13-18)28-25(31)23-16-22(23)19-6-4-3-5-7-19/h3-7,12-15,17,20,22-23H,8-11,16H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t17?,20?,22-,23?/m0/s1
InChIKeyPKALVSSGNUARSR-AMPPQZNTSA-N
MW448.56 g/mol
LogP4.68
Rot. Bonds7

About 2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid

2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 143736706) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid
PubChem CID143736706
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)C1CCC(c2ccc(NC(=O)C3C[C@H]3c3ccccc3)cc2)CC1)C(=O)O
InChIInChI=1S/C27H32N2O4/c1-27(2,26(32)33)29-24(30)20-10-8-17(9-11-20)18-12-14-21(15-13-18)28-25(31)23-16-22(23)19-6-4-3-5-7-19/h3-7,12-15,17,20,22-23H,8-11,16H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t17?,20?,22-,23?/m0/s1
InChIKeyPKALVSSGNUARSR-AMPPQZNTSA-N
XLogP4.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid (CID 143736706) is 2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid is CC(C)(NC(=O)C1CCC(c2ccc(NC(=O)C3C[C@H]3c3ccccc3)cc2)CC1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid?
The InChIKey is PKALVSSGNUARSR-AMPPQZNTSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-27(2,26(32)33)29-24(30)20-10-8-17(9-11-20)18-12-14-21(15-13-18)28-25(31)23-16-22(23)19-6-4-3-5-7-19/h3-7,12-15,17,20,22-23H,8-11,16H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t17?,20?,22-,23?/m0/s1.
What are the key properties of 2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid?
2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 448.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[4-[[(2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 143736706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).