cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid

C20H21NO3S — CID 120678421

IUPACcis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C20H21NO3S/c22-19(21-17-11-10-16(12-17)20(23)24)15-8-6-14(7-9-15)13-25-18-4-2-1-3-5-18/h1-9,16-17H,10-13H2,(H,21,22)(H,23,24)/t16-,17+/m1/s1
InChIKeyIQDNRSVMDLMSKO-SJORKVTESA-N
MW355.46 g/mol
LogP3.96
Rot. Bonds6

About cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678421) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678421
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namecis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C20H21NO3S/c22-19(21-17-11-10-16(12-17)20(23)24)15-8-6-14(7-9-15)13-25-18-4-2-1-3-5-18/h1-9,16-17H,10-13H2,(H,21,22)(H,23,24)/t16-,17+/m1/s1
InChIKeyIQDNRSVMDLMSKO-SJORKVTESA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,3S)-3-[[4-(hydroxymethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 114173152
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(phenylsulfanylmethyl)benzamide
CID 958858
N-hydroxy-4-(phenylsulfanylmethyl)benzamide
CID 135365964
3-[(2-phenylsulfanylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66031331
4-benzylsulfanyl-N-pyrrolidin-3-ylbenzamide
CID 119453539
cis-(1R,3S)-3-[[4-(acetamidomethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120677359
3-[(4-ethylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63043093
4-[[4-(hydroxymethyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 60809354
cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
CID 106320189
cis-(1S,3R)-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120676313
N-(3-methylcyclopentyl)-4-(methylsulfanylmethyl)benzamide
CID 114550091
4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553938

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid (CID 120678421) is cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc(CSc2ccccc2)cc1.
What is the InChIKey of cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is IQDNRSVMDLMSKO-SJORKVTESA-N. The full InChI is InChI=1S/C20H21NO3S/c22-19(21-17-11-10-16(12-17)20(23)24)15-8-6-14(7-9-15)13-25-18-4-2-1-3-5-18/h1-9,16-17H,10-13H2,(H,21,22)(H,23,24)/t16-,17+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).