2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid

C14H22N2O3S — CID 119242611

IUPAC2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1cc(C(=O)NCCSCC(=O)O)c(C)n1C(C)C
InChIInChI=1S/C14H22N2O3S/c1-9(2)16-10(3)7-12(11(16)4)14(19)15-5-6-20-8-13(17)18/h7,9H,5-6,8H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyDGKDQYXASNGJNX-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.23
Rot. Bonds7

About 2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119242611) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID119242611
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCc1cc(C(=O)NCCSCC(=O)O)c(C)n1C(C)C
InChIInChI=1S/C14H22N2O3S/c1-9(2)16-10(3)7-12(11(16)4)14(19)15-5-6-20-8-13(17)18/h7,9H,5-6,8H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyDGKDQYXASNGJNX-UHFFFAOYSA-N
XLogP2.23
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid with MolForge

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Related Compounds

N-(3-methoxypropyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 110698914
3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid
CID 119237626
N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 119997726
N-(2,2-diphenylpropyl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 18208847
2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242602
2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 120526481
4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542073
(2R)-2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119369450
2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-methylamino]acetic acid
CID 119172481
N-[[2-(hydroxymethyl)phenyl]methyl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 110909012
N-[(2-hydroxycyclopentyl)methyl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 111471329
2-[2-[(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241897

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid (CID 119242611) is 2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid is Cc1cc(C(=O)NCCSCC(=O)O)c(C)n1C(C)C.
What is the InChIKey of 2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is DGKDQYXASNGJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9(2)16-10(3)7-12(11(16)4)14(19)15-5-6-20-8-13(17)18/h7,9H,5-6,8H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 298.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).