2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid

C21H37N3O4 — CID 122025324

IUPAC2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(CC2CCCO2)C2CCC(C)CC2)C1
InChIInChI=1S/C21H37N3O4/c1-3-23(14-20(25)26)18-11-16(12-18)22-21(27)24(13-19-5-4-10-28-19)17-8-6-15(2)7-9-17/h15-19H,3-14H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyGTCGEMIZJLHCNM-UHFFFAOYSA-N
MW395.54 g/mol
LogP2.69
Rot. Bonds8

About 2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122025324) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is 2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
PubChem CID122025324
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Name2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N(CC2CCCO2)C2CCC(C)CC2)C1
InChIInChI=1S/C21H37N3O4/c1-3-23(14-20(25)26)18-11-16(12-18)22-21(27)24(13-19-5-4-10-28-19)17-8-6-15(2)7-9-17/h15-19H,3-14H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyGTCGEMIZJLHCNM-UHFFFAOYSA-N
XLogP2.69
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[[(2R)-2-[[(2R)-oxolan-2-yl]methoxy]propanoyl]amino]cyclobutyl]amino]acetic acid
CID 129351320
2-[[3-[[benzyl(cyclopropyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025365
3-amino-N-(4-methylcyclohexyl)-N-(oxolan-2-ylmethyl)propanamide
CID 119336162
2-[[3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122026960
2-[cyclopropylmethyl-[3-[[2-[(2R)-oxan-2-yl]acetyl]amino]cyclobutyl]amino]acetic acid
CID 129342654
2-[ethyl-[3-[1-(oxolan-2-yl)prop-2-ynylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122010631
2-[[3-[[(1R)-1-cyclopropylethyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122026475
3-cyclopropyl-1-ethyl-1-(oxolan-2-ylmethyl)urea
CID 115590775
2-[cyclopropyl(ethyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94025370
2-[ethyl-[3-[[oxolan-3-yl(propan-2-yl)carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122026572
2-[ethyl-[3-[[3-(oxolan-2-yl)morpholine-4-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025877
1-cyclopentyl-3-(1-cyclopropylpiperidin-4-yl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 97080243

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid (CID 122025324) is 2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N(CC2CCCO2)C2CCC(C)CC2)C1.
What is the InChIKey of 2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is GTCGEMIZJLHCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-3-23(14-20(25)26)18-11-16(12-18)22-21(27)24(13-19-5-4-10-28-19)17-8-6-15(2)7-9-17/h15-19H,3-14H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 395.54 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[(4-methylcyclohexyl)-(oxolan-2-ylmethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122025324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).