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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Related Compounds

(2S)-3-phenyl-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 13391242
2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate
CID 23516255
3-cyclobutyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 151027813
N-cyclohexylcyclohexanamine;3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18316111
benzyl 2-cyclopropyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 11795522
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2R)-3-methyl-2-(phenoxycarbonylamino)butanoic acid
CID 14186251
2-(4-phenylphenyl)propan-2-yl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopropan-2-yl]-(2-sulfanylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 145374744
3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
CID 165413281
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylpyrimidin-5-yl)oxypiperidin-1-yl]butan-2-yl]carbamate
CID 91345878
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 74324961

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).