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

C20H21NO3S — CID 120678421

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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