2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid

C22H33N3O3 — CID 122015243

IUPAC2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCc2ccc(C3CCCCC3)cc2)C1
InChIInChI=1S/C22H33N3O3/c1-2-25(15-21(26)27)20-12-19(13-20)24-22(28)23-14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h8-11,17,19-20H,2-7,12-15H2,1H3,(H,26,27)(H2,23,24,28)
InChIKeyPTNNOPXKVVUYTB-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.47
Rot. Bonds8

About 2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122015243) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122015243
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCc2ccc(C3CCCCC3)cc2)C1
InChIInChI=1S/C22H33N3O3/c1-2-25(15-21(26)27)20-12-19(13-20)24-22(28)23-14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h8-11,17,19-20H,2-7,12-15H2,1H3,(H,26,27)(H2,23,24,28)
InChIKeyPTNNOPXKVVUYTB-UHFFFAOYSA-N
XLogP3.47
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[[4-(difluoromethyl)phenyl]methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122010152
2-[ethyl-[3-[[3-(4-fluorophenyl)cyclobutyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122015286
2-[ethyl-[3-[(2-hydroxy-1-methylcyclohexyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122026326
2-[ethyl-[3-[2-(4-methylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122002549
2-[[3-[(1-cyclopropylcyclobutyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007560
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
2-[ethyl-[3-[(4-methylthiophen-3-yl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122012121
2-[[3-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007740
2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122011275
1-[(4-cyclohexylphenyl)methyl]-3-methylurea
CID 115169108
2-[ethyl-[3-[(1-phenylsulfanylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001573
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122015243) is 2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCc2ccc(C3CCCCC3)cc2)C1.
What is the InChIKey of 2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is PTNNOPXKVVUYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-2-25(15-21(26)27)20-12-19(13-20)24-22(28)23-14-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h8-11,17,19-20H,2-7,12-15H2,1H3,(H,26,27)(H2,23,24,28).
What are the key properties of 2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 387.52 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-cyclohexylphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122015243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).