4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid

C22H31NO5 — CID 10178427

IUPAC4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid
SMILESCOCCC(CC1(C(=O)N[C@@H]2C[C@H]2c2ccc(OC)cc2)CCCC1)C(=O)O
InChIInChI=1S/C22H31NO5/c1-27-12-9-16(20(24)25)14-22(10-3-4-11-22)21(26)23-19-13-18(19)15-5-7-17(28-2)8-6-15/h5-8,16,18-19H,3-4,9-14H2,1-2H3,(H,23,26)(H,24,25)/t16?,18-,19+/m0/s1
InChIKeyWAFMGROHMCCENJ-NGFYBIIMSA-N
MW389.49 g/mol
LogP3.36
Rot. Bonds10

About 4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid

4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid (PubChem CID 10178427) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid
PubChem CID10178427
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid
SMILESCOCCC(CC1(C(=O)N[C@@H]2C[C@H]2c2ccc(OC)cc2)CCCC1)C(=O)O
InChIInChI=1S/C22H31NO5/c1-27-12-9-16(20(24)25)14-22(10-3-4-11-22)21(26)23-19-13-18(19)15-5-7-17(28-2)8-6-15/h5-8,16,18-19H,3-4,9-14H2,1-2H3,(H,23,26)(H,24,25)/t16?,18-,19+/m0/s1
InChIKeyWAFMGROHMCCENJ-NGFYBIIMSA-N
XLogP3.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid?
The IUPAC name of 4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid (CID 10178427) is 4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid is COCCC(CC1(C(=O)N[C@@H]2C[C@H]2c2ccc(OC)cc2)CCCC1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid?
The InChIKey is WAFMGROHMCCENJ-NGFYBIIMSA-N. The full InChI is InChI=1S/C22H31NO5/c1-27-12-9-16(20(24)25)14-22(10-3-4-11-22)21(26)23-19-13-18(19)15-5-7-17(28-2)8-6-15/h5-8,16,18-19H,3-4,9-14H2,1-2H3,(H,23,26)(H,24,25)/t16?,18-,19+/m0/s1.
What are the key properties of 4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid?
4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid has a molecular weight of 389.49 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid is sourced from PubChem (CID 10178427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).