(2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid

C25H41NO8 — CID 16718971

IUPAC(2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
SMILESCCCC[C@@H]1C[C@H](NC(=O)C2(C[C@@H](COCCOC)C(=O)O)CCCC2)CC[C@@H]1C(=O)C(=O)O
InChIInChI=1S/C25H41NO8/c1-3-4-7-17-14-19(8-9-20(17)21(27)23(30)31)26-24(32)25(10-5-6-11-25)15-18(22(28)29)16-34-13-12-33-2/h17-20H,3-16H2,1-2H3,(H,26,32)(H,28,29)(H,30,31)/t17-,18+,19-,20+/m1/s1
InChIKeyQEPZHVMRGFZTEA-WCIQWLHISA-N
MW483.60 g/mol
LogP3.05
Rot. Bonds15

About (2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid

(2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid (PubChem CID 16718971) has the molecular formula C25H41NO8 and a molecular weight of 483.60 g/mol. Its IUPAC name is (2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
PubChem CID16718971
Molecular FormulaC25H41NO8
Molecular Weight483.60 g/mol
Exact Mass483.28
IUPAC Name(2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
SMILESCCCC[C@@H]1C[C@H](NC(=O)C2(C[C@@H](COCCOC)C(=O)O)CCCC2)CC[C@@H]1C(=O)C(=O)O
InChIInChI=1S/C25H41NO8/c1-3-4-7-17-14-19(8-9-20(17)21(27)23(30)31)26-24(32)25(10-5-6-11-25)15-18(22(28)29)16-34-13-12-33-2/h17-20H,3-16H2,1-2H3,(H,26,32)(H,28,29)(H,30,31)/t17-,18+,19-,20+/m1/s1
InChIKeyQEPZHVMRGFZTEA-WCIQWLHISA-N
XLogP3.05
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
The IUPAC name of (2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid (CID 16718971) is (2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
The canonical SMILES for (2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid is CCCC[C@@H]1C[C@H](NC(=O)C2(C[C@@H](COCCOC)C(=O)O)CCCC2)CC[C@@H]1C(=O)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
The InChIKey is QEPZHVMRGFZTEA-WCIQWLHISA-N. The full InChI is InChI=1S/C25H41NO8/c1-3-4-7-17-14-19(8-9-20(17)21(27)23(30)31)26-24(32)25(10-5-6-11-25)15-18(22(28)29)16-34-13-12-33-2/h17-20H,3-16H2,1-2H3,(H,26,32)(H,28,29)(H,30,31)/t17-,18+,19-,20+/m1/s1.
What are the key properties of (2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid?
(2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid has a molecular weight of 483.60 g/mol, XLogP of 3.05, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid is sourced from PubChem (CID 16718971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).