2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid

C12H18N2O3S — CID 114248465

IUPAC2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid
SMILESCCSCCCNC(=O)c1cccn1CC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-2-18-8-4-6-13-12(17)10-5-3-7-14(10)9-11(15)16/h3,5,7H,2,4,6,8-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyOVLGUGJMRKYRQM-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.45
Rot. Bonds8

About 2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid

2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid (PubChem CID 114248465) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid
PubChem CID114248465
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid
SMILESCCSCCCNC(=O)c1cccn1CC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-2-18-8-4-6-13-12(17)10-5-3-7-14(10)9-11(15)16/h3,5,7H,2,4,6,8-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyOVLGUGJMRKYRQM-UHFFFAOYSA-N
XLogP1.45
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-amino-3-oxopropyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325586
2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid
CID 79322277
2-[2-[[2-oxo-2-(propylamino)ethyl]carbamoyl]pyrrol-1-yl]acetic acid
CID 79324939
2-[2-[2-(ethylsulfamoyl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
CID 106341844
1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 114171220
2-[2-(3-piperazin-1-ylpropylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79321926
2-[2-(2-methylbutylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79330816
2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid
CID 114134247
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
CID 80689527
N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide
CID 114248142
2-[2-(2-methoxypropylcarbamoyl)pyrrol-1-yl]acetic acid
CID 102700126
2-[2-[(2-methoxy-2-methylpropyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 104764740

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid (CID 114248465) is 2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid is CCSCCCNC(=O)c1cccn1CC(=O)O.
What is the InChIKey of 2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid?
The InChIKey is OVLGUGJMRKYRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-18-8-4-6-13-12(17)10-5-3-7-14(10)9-11(15)16/h3,5,7H,2,4,6,8-9H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid?
2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid has a molecular weight of 270.35 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 114248465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).