5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid

C23H35NO9S — CID 91277018

IUPAC5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid
SMILESCSc1cccc(NC(=O)OCCOCCOCCOCCOCCOCCC=CC(=O)O)c1
InChIInChI=1S/C23H35NO9S/c1-34-21-6-4-5-20(19-21)24-23(27)33-18-17-32-16-15-31-14-13-30-12-11-29-10-9-28-8-3-2-7-22(25)26/h2,4-7,19H,3,8-18H2,1H3,(H,24,27)(H,25,26)
InChIKeyZDSGNYBFKZAKPU-UHFFFAOYSA-N
MW501.60 g/mol
LogP3.07
Rot. Bonds21

About 5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid

5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid (PubChem CID 91277018) has the molecular formula C23H35NO9S and a molecular weight of 501.60 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid.

Molecular Properties

Compound Name5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid
PubChem CID91277018
Molecular FormulaC23H35NO9S
Molecular Weight501.60 g/mol
Exact Mass501.20
IUPAC Name5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid
SMILESCSc1cccc(NC(=O)OCCOCCOCCOCCOCCOCCC=CC(=O)O)c1
InChIInChI=1S/C23H35NO9S/c1-34-21-6-4-5-20(19-21)24-23(27)33-18-17-32-16-15-31-14-13-30-12-11-29-10-9-28-8-3-2-7-22(25)26/h2,4-7,19H,3,8-18H2,1H3,(H,24,27)(H,25,26)
InChIKeyZDSGNYBFKZAKPU-UHFFFAOYSA-N
XLogP3.07
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl N-(3-methylsulfanylphenyl)carbamate
CID 146357329
2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945
6-(3-methylsulfanylanilino)-6-oxohexanoic acid
CID 43529412
2-ethoxyethyl N-phenylcarbamate
CID 4101389
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
4-amino-N-(3-methylsulfanylphenyl)butanamide;hydrochloride
CID 119262097
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
3-amino-4-(3-methylsulfanylanilino)-4-oxobutanoic acid
CID 64896435
4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 5032574
(2S)-2-methylsulfanyl-N-(3-methylsulfanylphenyl)propanamide
CID 38886217

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid?
The IUPAC name of 5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid (CID 91277018) is 5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid.
What is the SMILES notation for 5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid?
The canonical SMILES for 5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid is CSc1cccc(NC(=O)OCCOCCOCCOCCOCCOCCC=CC(=O)O)c1.
What is the InChIKey of 5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid?
The InChIKey is ZDSGNYBFKZAKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO9S/c1-34-21-6-4-5-20(19-21)24-23(27)33-18-17-32-16-15-31-14-13-30-12-11-29-10-9-28-8-3-2-7-22(25)26/h2,4-7,19H,3,8-18H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid?
5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid has a molecular weight of 501.60 g/mol, XLogP of 3.07, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[2-[2-[(3-methylsulfanylphenyl)carbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pent-2-enoic acid is sourced from PubChem (CID 91277018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).