2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid

C11H16N2O5S — CID 79278285

IUPAC2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C11H16N2O5S/c1-3-6-12(8-10(14)15)11(16)9-5-4-7-13(9)19(2,17)18/h1,9H,4-8H2,2H3,(H,14,15)
InChIKeyQCXPBYSLTZSUJP-UHFFFAOYSA-N
MW288.32 g/mol
LogP-1.04
Rot. Bonds5

About 2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid

2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79278285) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79278285
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C11H16N2O5S/c1-3-6-12(8-10(14)15)11(16)9-5-4-7-13(9)19(2,17)18/h1,9H,4-8H2,2H3,(H,14,15)
InChIKeyQCXPBYSLTZSUJP-UHFFFAOYSA-N
XLogP-1.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-[(2R)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 93435543
3-[cyclopropyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]propanoic acid
CID 60845046
2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283806
3-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
CID 62827021
2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79284149
2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid
CID 114239212
4-[methyl-(1-methylsulfonylpiperidine-2-carbonyl)amino]butanoic acid
CID 43360144
2-[ethyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]-2-methylpropanoic acid
CID 62817339
2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284254
N-(3-hydroxypropyl)-N-methyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 114230556
ethyl 2-[methyl-(1-methylsulfonylpyrrolidine-2-carbonyl)amino]acetate
CID 55003930
(2R)-N-(2-adamantyl)-N-methyl-1-methylsulfonylpyrrolidine-2-carboxamide
CID 97185532

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid (CID 79278285) is 2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)C1CCCN1S(C)(=O)=O.
What is the InChIKey of 2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is QCXPBYSLTZSUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-3-6-12(8-10(14)15)11(16)9-5-4-7-13(9)19(2,17)18/h1,9H,4-8H2,2H3,(H,14,15).
What are the key properties of 2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 288.32 g/mol, XLogP of -1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79278285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).