2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid

C22H37NO7 — CID 54344034

IUPAC2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
SMILESCCOC(=O)[C@H]1CCC[C@@H](NC(=O)C2(CC(COCCOC)C(=O)O)CCCC2)C1
InChIInChI=1S/C22H37NO7/c1-3-30-20(26)16-7-6-8-18(13-16)23-21(27)22(9-4-5-10-22)14-17(19(24)25)15-29-12-11-28-2/h16-18H,3-15H2,1-2H3,(H,23,27)(H,24,25)/t16-,17?,18+/m0/s1
InChIKeyUBAAPXWMBKSLKS-PXKIYYGHSA-N
MW427.54 g/mol
LogP2.54
Rot. Bonds12

About 2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid

2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid (PubChem CID 54344034) has the molecular formula C22H37NO7 and a molecular weight of 427.54 g/mol. Its IUPAC name is 2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid.

Molecular Properties

Compound Name2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
PubChem CID54344034
Molecular FormulaC22H37NO7
Molecular Weight427.54 g/mol
Exact Mass427.26
IUPAC Name2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
SMILESCCOC(=O)[C@H]1CCC[C@@H](NC(=O)C2(CC(COCCOC)C(=O)O)CCCC2)C1
InChIInChI=1S/C22H37NO7/c1-3-30-20(26)16-7-6-8-18(13-16)23-21(27)22(9-4-5-10-22)14-17(19(24)25)15-29-12-11-28-2/h16-18H,3-15H2,1-2H3,(H,23,27)(H,24,25)/t16-,17?,18+/m0/s1
InChIKeyUBAAPXWMBKSLKS-PXKIYYGHSA-N
XLogP2.54
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
The IUPAC name of 2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid (CID 54344034) is 2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid.
What is the SMILES notation for 2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
The canonical SMILES for 2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid is CCOC(=O)[C@H]1CCC[C@@H](NC(=O)C2(CC(COCCOC)C(=O)O)CCCC2)C1.
What is the InChIKey of 2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
The InChIKey is UBAAPXWMBKSLKS-PXKIYYGHSA-N. The full InChI is InChI=1S/C22H37NO7/c1-3-30-20(26)16-7-6-8-18(13-16)23-21(27)22(9-4-5-10-22)14-17(19(24)25)15-29-12-11-28-2/h16-18H,3-15H2,1-2H3,(H,23,27)(H,24,25)/t16-,17?,18+/m0/s1.
What are the key properties of 2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid has a molecular weight of 427.54 g/mol, XLogP of 2.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(1R,3S)-3-ethoxycarbonylcyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid is sourced from PubChem (CID 54344034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).