cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid

C27H38N2O4 — CID 74934592

IUPACcyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid
SMILESCC(C)C(NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)C(=O)O.NC1CCCCC1
InChIInChI=1S/C21H25NO4.C6H13N/c1-14(2)18(19(23)24)22-20(25)26-21(3,4)17-12-10-16(11-13-17)15-8-6-5-7-9-15;7-6-4-2-1-3-5-6/h5-14,18H,1-4H3,(H,22,25)(H,23,24);6H,1-5,7H2
InChIKeyQKSNECXABWULCS-UHFFFAOYSA-N
MW454.61 g/mol
LogP5.70
Rot. Bonds6

About cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid

cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid (PubChem CID 74934592) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid.

Molecular Properties

Compound Namecyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid
PubChem CID74934592
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Namecyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid
SMILESCC(C)C(NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)C(=O)O.NC1CCCCC1
InChIInChI=1S/C21H25NO4.C6H13N/c1-14(2)18(19(23)24)22-20(25)26-21(3,4)17-12-10-16(11-13-17)15-8-6-5-7-9-15;7-6-4-2-1-3-5-6/h5-14,18H,1-4H3,(H,22,25)(H,23,24);6H,1-5,7H2
InChIKeyQKSNECXABWULCS-UHFFFAOYSA-N
XLogP5.70
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid?
The IUPAC name of cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid (CID 74934592) is cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid.
What is the SMILES notation for cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid?
The canonical SMILES for cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid is CC(C)C(NC(=O)OC(C)(C)c1ccc(-c2ccccc2)cc1)C(=O)O.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid?
The InChIKey is QKSNECXABWULCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4.C6H13N/c1-14(2)18(19(23)24)22-20(25)26-21(3,4)17-12-10-16(11-13-17)15-8-6-5-7-9-15;7-6-4-2-1-3-5-6/h5-14,18H,1-4H3,(H,22,25)(H,23,24);6H,1-5,7H2.
What are the key properties of cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid?
cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid has a molecular weight of 454.61 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;3-methyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]butanoic acid is sourced from PubChem (CID 74934592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).