2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid

C22H33N3O6 — CID 118911933

IUPAC2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid
SMILESCC1(C)CC(NC(=O)OCCOc2ccccc2)CC(C)(CNC(=O)NCC(=O)O)C1
InChIInChI=1S/C22H33N3O6/c1-21(2)11-16(12-22(3,14-21)15-24-19(28)23-13-18(26)27)25-20(29)31-10-9-30-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3,(H,25,29)(H,26,27)(H2,23,24,28)
InChIKeyUCVKZAVEQDCGOW-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.76
Rot. Bonds9

About 2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid

2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid (PubChem CID 118911933) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid.

Molecular Properties

Compound Name2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid
PubChem CID118911933
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid
SMILESCC1(C)CC(NC(=O)OCCOc2ccccc2)CC(C)(CNC(=O)NCC(=O)O)C1
InChIInChI=1S/C22H33N3O6/c1-21(2)11-16(12-22(3,14-21)15-24-19(28)23-13-18(26)27)25-20(29)31-10-9-30-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3,(H,25,29)(H,26,27)(H2,23,24,28)
InChIKeyUCVKZAVEQDCGOW-UHFFFAOYSA-N
XLogP2.76
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenoxy-N-[[(1R,5R)-1,3,3-trimethyl-5-[(2-phenoxyacetyl)amino]cyclohexyl]methyl]acetamide
CID 42564040
phenyl N-[(5-benzamido-1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 121431628
2-(4-phenylphenoxy)-N-[[(1R,5R)-1,3,3-trimethyl-5-[[2-(4-phenylphenoxy)acetyl]amino]cyclohexyl]methyl]acetamide
CID 98389050
methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 118911971
O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate
CID 140658764
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
2-[[5-[2-[[3-[(1-benzoyloxypropan-2-yloxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]propoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]propyl benzoate
CID 118585490
2-(4-methoxyphenoxy)-N-[[(1S,5R)-5-[[2-(4-methoxyphenoxy)acetyl]amino]-1,3,3-trimethylcyclohexyl]methyl]acetamide
CID 25359572
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
2-[2-[3,3,5-trimethyl-5-[(2-phenoxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropyl benzoate
CID 158312663
1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea
CID 40518124
naphthalen-2-yl N-[3,3,5-trimethyl-5-[(naphthalene-2-carbonylamino)methyl]cyclohexyl]carbamate
CID 67179801

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid?
The IUPAC name of 2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid (CID 118911933) is 2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid.
What is the SMILES notation for 2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid?
The canonical SMILES for 2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid is CC1(C)CC(NC(=O)OCCOc2ccccc2)CC(C)(CNC(=O)NCC(=O)O)C1.
What is the InChIKey of 2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid?
The InChIKey is UCVKZAVEQDCGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-21(2)11-16(12-22(3,14-21)15-24-19(28)23-13-18(26)27)25-20(29)31-10-9-30-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3,(H,25,29)(H,26,27)(H2,23,24,28).
What are the key properties of 2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid?
2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid has a molecular weight of 435.52 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3,3-trimethyl-5-(2-phenoxyethoxycarbonylamino)cyclohexyl]methylcarbamoylamino]acetic acid is sourced from PubChem (CID 118911933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).