(E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid

C9H18N2O4S — CID 103252149

IUPAC(E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid
SMILESCC(C)(CNC/C=C/C(=O)O)NS(C)(=O)=O
InChIInChI=1S/C9H18N2O4S/c1-9(2,11-16(3,14)15)7-10-6-4-5-8(12)13/h4-5,10-11H,6-7H2,1-3H3,(H,12,13)/b5-4+
InChIKeyJYURDCCVIYGIAN-SNAWJCMRSA-N
MW250.32 g/mol
LogP-0.46
Rot. Bonds7

About (E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid

(E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid (PubChem CID 103252149) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is (E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid
PubChem CID103252149
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name(E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid
SMILESCC(C)(CNC/C=C/C(=O)O)NS(C)(=O)=O
InChIInChI=1S/C9H18N2O4S/c1-9(2,11-16(3,14)15)7-10-6-4-5-8(12)13/h4-5,10-11H,6-7H2,1-3H3,(H,12,13)/b5-4+
InChIKeyJYURDCCVIYGIAN-SNAWJCMRSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(Methanesulfonamido)-2-methylpropyl]amino]-4-oxobut-2-enoic acid
CID 77008757
ethyl (E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoate
CID 80547425
4-[2-(Methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
(E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid
CID 103239004
4-[2-(Methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid
CID 103239006
(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
CID 103241533
4-[3-[Ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid
CID 103241537
4-[[2-(Methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoic acid
CID 103252141
4-[[2-(Methanesulfonamido)-2-methylpropyl]amino]-3-methylbut-2-enoic acid
CID 103252150
2-[[[2-(Methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid
CID 103252163
(E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid
CID 103252168
Methyl 4-[[2-(methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoate
CID 103252173

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid (CID 103252149) is (E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid is CC(C)(CNC/C=C/C(=O)O)NS(C)(=O)=O.
What is the InChIKey of (E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid?
The InChIKey is JYURDCCVIYGIAN-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-9(2,11-16(3,14)15)7-10-6-4-5-8(12)13/h4-5,10-11H,6-7H2,1-3H3,(H,12,13)/b5-4+.
What are the key properties of (E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid?
(E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-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 (E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid is sourced from PubChem (CID 103252149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).