2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid

C22H25NO4S — CID 119185942

IUPAC2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)Nc1ccc(COC2CCCC2)cc1)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-15(22(25)26)28-20-9-5-4-8-19(20)21(24)23-17-12-10-16(11-13-17)14-27-18-6-2-3-7-18/h4-5,8-13,15,18H,2-3,6-7,14H2,1H3,(H,23,24)(H,25,26)
InChIKeyLZXRWHJUMRIHTN-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.96
Rot. Bonds8

About 2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119185942) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119185942
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1C(=O)Nc1ccc(COC2CCCC2)cc1)C(=O)O
InChIInChI=1S/C22H25NO4S/c1-15(22(25)26)28-20-9-5-4-8-19(20)21(24)23-17-12-10-16(11-13-17)14-27-18-6-2-3-7-18/h4-5,8-13,15,18H,2-3,6-7,14H2,1H3,(H,23,24)(H,25,26)
InChIKeyLZXRWHJUMRIHTN-UHFFFAOYSA-N
XLogP4.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-(cyclopentyloxymethyl)phenyl]propanamide
CID 119330095
2-amino-N-[4-(cyclopentyloxymethyl)phenyl]-2-phenylacetamide;hydrochloride
CID 119330112
6-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119185944
2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119181392
4-(aminomethyl)-N-[4-(cyclopentyloxymethyl)phenyl]benzamide
CID 119330109
N-[4-(cyclopentyloxymethyl)phenyl]-2-(methylamino)acetamide
CID 119795210
4-(cyclobutyloxymethyl)-N-(4-hydroxyphenyl)benzamide
CID 143182219
2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120690684
2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976294
2-amino-N-[4-(cyclopentyloxymethyl)phenyl]acetamide;hydrochloride
CID 119330098
methyl (2S)-2-[2-[(4-methoxyphenyl)carbamoyl]phenyl]sulfanylpropanoate
CID 94033049
2-[4-(cyclobutyloxymethyl)phenyl]propanoic acid
CID 105344947

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid (CID 119185942) is 2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1C(=O)Nc1ccc(COC2CCCC2)cc1)C(=O)O.
What is the InChIKey of 2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is LZXRWHJUMRIHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-15(22(25)26)28-20-9-5-4-8-19(20)21(24)23-17-12-10-16(11-13-17)14-27-18-6-2-3-7-18/h4-5,8-13,15,18H,2-3,6-7,14H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 399.51 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(cyclopentyloxymethyl)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119185942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).