(E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid

C8H16N2O4S — CID 103252168

IUPAC(E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid
SMILESCC(C)(CN/C=C/C(=O)O)NS(C)(=O)=O
InChIInChI=1S/C8H16N2O4S/c1-8(2,10-15(3,13)14)6-9-5-4-7(11)12/h4-5,9-10H,6H2,1-3H3,(H,11,12)/b5-4+
InChIKeyUISXZXDWJWRVAB-SNAWJCMRSA-N
MW236.29 g/mol
LogP-0.50
Rot. Bonds6

About (E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid

(E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid (PubChem CID 103252168) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is (E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid
PubChem CID103252168
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name(E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid
SMILESCC(C)(CN/C=C/C(=O)O)NS(C)(=O)=O
InChIInChI=1S/C8H16N2O4S/c1-8(2,10-15(3,13)14)6-9-5-4-7(11)12/h4-5,9-10H,6H2,1-3H3,(H,11,12)/b5-4+
InChIKeyUISXZXDWJWRVAB-SNAWJCMRSA-N
XLogP-0.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.50
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 (E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid (CID 103252168) is (E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid is CC(C)(CN/C=C/C(=O)O)NS(C)(=O)=O.
What is the InChIKey of (E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid?
The InChIKey is UISXZXDWJWRVAB-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-8(2,10-15(3,13)14)6-9-5-4-7(11)12/h4-5,9-10H,6H2,1-3H3,(H,11,12)/b5-4+.
What are the key properties of (E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid?
(E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid has a molecular weight of 236.29 g/mol, XLogP of -0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid is sourced from PubChem (CID 103252168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).