cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid

C16H21NO3S — CID 106320189

IUPACcis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(CCCSc1ccccc1)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H21NO3S/c18-15(17-13-9-8-12(11-13)16(19)20)7-4-10-21-14-5-2-1-3-6-14/h1-3,5-6,12-13H,4,7-11H2,(H,17,18)(H,19,20)/t12-,13+/m1/s1
InChIKeyJCOBTFLZGAQYSB-OLZOCXBDSA-N
MW307.41 g/mol
LogP2.93
Rot. Bonds7

About cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid (PubChem CID 106320189) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
PubChem CID106320189
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Namecis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(CCCSc1ccccc1)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H21NO3S/c18-15(17-13-9-8-12(11-13)16(19)20)7-4-10-21-14-5-2-1-3-6-14/h1-3,5-6,12-13H,4,7-11H2,(H,17,18)(H,19,20)/t12-,13+/m1/s1
InChIKeyJCOBTFLZGAQYSB-OLZOCXBDSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-phenylsulfanylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66031331
N-[2-(cyclopropylamino)-2-oxoethyl]-4-phenylsulfanylbutanamide
CID 18163734
N-(3-hydroxycyclohexyl)-3-phenylsulfanylpropanamide
CID 71786219
N-cyclopropyl-3-(2-phenylsulfanylethylamino)propanamide
CID 55098586
cis-(1R,3S)-3-[3-[(2-phenylacetyl)amino]propanoylamino]cyclopentane-1-carboxylic acid
CID 120678404
cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120678421
cis-(1R,3S)-3-(hexanoylamino)cyclopentane-1-carboxylic acid
CID 106320393
3-(hexanoylamino)cyclopentane-1-carboxylic acid
CID 66030150
cis-(1R,3S)-3-(5-aminopentanoylamino)cyclopentane-1-carboxylic acid
CID 106322808
N-(2-bicyclo[2.2.1]heptanyl)-3-phenylsulfanylpropanamide
CID 2899831
cis-(1R,3S)-3-[4-(1H-indol-3-yl)butanoylamino]cyclopentane-1-carboxylic acid
CID 120679084
cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid
CID 120677312

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid (CID 106320189) is cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid is O=C(CCCSc1ccccc1)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is JCOBTFLZGAQYSB-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-15(17-13-9-8-12(11-13)16(19)20)7-4-10-21-14-5-2-1-3-6-14/h1-3,5-6,12-13H,4,7-11H2,(H,17,18)(H,19,20)/t12-,13+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.93, 7 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-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106320189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).