(2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H21NO4S — CID 106305162

IUPAC(2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)NCCSCCCO
InChIInChI=1S/C14H21NO4S/c16-5-1-6-20-7-4-15-13(17)11-9-2-3-10(8-9)12(11)14(18)19/h2-3,9-12,16H,1,4-8H2,(H,15,17)(H,18,19)/t9?,10?,11-,12+/m0/s1
InChIKeyXJRAMMZIXZMVAJ-MMVSWEMESA-N
MW299.39 g/mol
LogP0.74
Rot. Bonds8

About (2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 106305162) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID106305162
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)NCCSCCCO
InChIInChI=1S/C14H21NO4S/c16-5-1-6-20-7-4-15-13(17)11-9-2-3-10(8-9)12(11)14(18)19/h2-3,9-12,16H,1,4-8H2,(H,15,17)(H,18,19)/t9?,10?,11-,12+/m0/s1
InChIKeyXJRAMMZIXZMVAJ-MMVSWEMESA-N
XLogP0.74
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
3-(2-prop-2-ynylsulfanylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106426677
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
cis-(1S,3R)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106305169
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 115515744
3-[(5-hydroxy-4-methylpentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106155572
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60940498
(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 106305162) is (2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)NCCSCCCO.
What is the InChIKey of (2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XJRAMMZIXZMVAJ-MMVSWEMESA-N. The full InChI is InChI=1S/C14H21NO4S/c16-5-1-6-20-7-4-15-13(17)11-9-2-3-10(8-9)12(11)14(18)19/h2-3,9-12,16H,1,4-8H2,(H,15,17)(H,18,19)/t9?,10?,11-,12+/m0/s1.
What are the key properties of (2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 299.39 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[2-(3-hydroxypropylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 106305162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).