2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid

C11H17N3O5S — CID 79283806

IUPAC2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H17N3O5S/c1-3-4-13(9-10(15)16)11(17)12-5-7-14(8-6-12)20(2,18)19/h1H,4-9H2,2H3,(H,15,16)
InChIKeyBSKOVFCWMRXVOH-UHFFFAOYSA-N
MW303.34 g/mol
LogP-1.30
Rot. Bonds4

About 2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid

2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79283806) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79283806
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H17N3O5S/c1-3-4-13(9-10(15)16)11(17)12-5-7-14(8-6-12)20(2,18)19/h1H,4-9H2,2H3,(H,15,16)
InChIKeyBSKOVFCWMRXVOH-UHFFFAOYSA-N
XLogP-1.30
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-1.30
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

2-[carboxymethyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
CID 63646511
2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
CID 62993110
2-[(4,4-dimethylpiperidine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79283292
2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid
CID 114239212
2-[[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 107223969
2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284058
2-[(1-methylsulfonylpyrrolidine-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79278285
2-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]acetic acid
CID 43442487
2-[[2-(hydroxymethyl)piperidine-1-carbonyl]-prop-2-ynylamino]acetic acid
CID 79284254
2-[ethyl(pyrrolidine-1-carbonyl)amino]acetic acid
CID 61187489
N-propyl-N-prop-2-ynylpyrrolidine-1-carboxamide
CID 78969952
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid (CID 79283806) is 2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is BSKOVFCWMRXVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-3-4-13(9-10(15)16)11(17)12-5-7-14(8-6-12)20(2,18)19/h1H,4-9H2,2H3,(H,15,16).
What are the key properties of 2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 303.34 g/mol, XLogP of -1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfonylpiperazine-1-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).