2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid

C9H18N2O4S — CID 103252163

IUPAC2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNCC(C)(C)NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-7(8(12)13)5-10-6-9(2,3)11-16(4,14)15/h10-11H,1,5-6H2,2-4H3,(H,12,13)
InChIKeyKWUYVXGXFKFWDL-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.46
Rot. Bonds7

About 2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid

2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid (PubChem CID 103252163) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid
PubChem CID103252163
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNCC(C)(C)NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-7(8(12)13)5-10-6-9(2,3)11-16(4,14)15/h10-11H,1,5-6H2,2-4H3,(H,12,13)
InChIKeyKWUYVXGXFKFWDL-UHFFFAOYSA-N
XLogP-0.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid (CID 103252163) is 2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid is C=C(CNCC(C)(C)NS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid?
The InChIKey is KWUYVXGXFKFWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-7(8(12)13)5-10-6-9(2,3)11-16(4,14)15/h10-11H,1,5-6H2,2-4H3,(H,12,13).
What are the key properties of 2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid?
2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103252163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).