(Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C9H16N2O5S — CID 55167726

IUPAC(Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C9H16N2O5S/c1-6(7(2)9(13)14)8(12)10-4-5-11-17(3,15)16/h11H,4-5H2,1-3H3,(H,10,12)(H,13,14)/b7-6-
InChIKeyPUVOGSDOXWPJIN-SREVYHEPSA-N
MW264.30 g/mol
LogP-0.93
Rot. Bonds6

About (Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55167726) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is (Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55167726
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name(Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C9H16N2O5S/c1-6(7(2)9(13)14)8(12)10-4-5-11-17(3,15)16/h11H,4-5H2,1-3H3,(H,10,12)(H,13,14)/b7-6-
InChIKeyPUVOGSDOXWPJIN-SREVYHEPSA-N
XLogP-0.93
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55167726) is (Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)NCCNS(C)(=O)=O.
What is the InChIKey of (Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is PUVOGSDOXWPJIN-SREVYHEPSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-6(7(2)9(13)14)8(12)10-4-5-11-17(3,15)16/h11H,4-5H2,1-3H3,(H,10,12)(H,13,14)/b7-6-.
What are the key properties of (Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(methanesulfonamido)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55167726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).