cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid

C12H21NO4S — CID 106305169

IUPACcis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)NCCSCCCO)C1
InChIInChI=1S/C12H21NO4S/c14-5-1-6-18-7-4-13-11(15)9-2-3-10(8-9)12(16)17/h9-10,14H,1-8H2,(H,13,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyXRIGGRKWEPXKCM-ZJUUUORDSA-N
MW275.37 g/mol
LogP0.72
Rot. Bonds8

About cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 106305169) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID106305169
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Namecis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(=O)NCCSCCCO)C1
InChIInChI=1S/C12H21NO4S/c14-5-1-6-18-7-4-13-11(15)9-2-3-10(8-9)12(16)17/h9-10,14H,1-8H2,(H,13,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyXRIGGRKWEPXKCM-ZJUUUORDSA-N
XLogP0.72
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,3R)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106426734
3-[2-(Trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114187415
cis-(1R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 121653212
CID 59372841
CID 59372841
2-(2-Hydroxyethylsulfanyl)-4-methyl-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 89059461
2-Methyl-4-[2-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylethylcarbamoyl]hexanoic acid
CID 89931030
3-[(3-Sulfanylpropanoylamino)methyl]cyclopentane-1-carboxylic acid
CID 123164926
3-Methyl-5-[(2-methylthiolan-2-yl)methylamino]-5-oxopentanoic acid
CID 80737466
3-[(1,1-Dioxothiolan-3-yl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549831
3-(3-Hydroxypropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103550046
3-(2-Methylsulfonylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103550053
3-(2-Hydroxyethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103550132

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (CID 106305169) is cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H](C(=O)NCCSCCCO)C1.
What is the InChIKey of cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is XRIGGRKWEPXKCM-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21NO4S/c14-5-1-6-18-7-4-13-11(15)9-2-3-10(8-9)12(16)17/h9-10,14H,1-8H2,(H,13,15)(H,16,17)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106305169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).