(E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid

C9H18N2O4S — CID 103241580

IUPAC(E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid
SMILESCCN(CCCN/C=C/C(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H18N2O4S/c1-3-11(16(2,14)15)8-4-6-10-7-5-9(12)13/h5,7,10H,3-4,6,8H2,1-2H3,(H,12,13)/b7-5+
InChIKeyUMYKKHHBPLNYRZ-FNORWQNLSA-N
MW250.32 g/mol
LogP-0.15
Rot. Bonds8

About (E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid

(E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid (PubChem CID 103241580) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is (E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid
PubChem CID103241580
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name(E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid
SMILESCCN(CCCN/C=C/C(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H18N2O4S/c1-3-11(16(2,14)15)8-4-6-10-7-5-9(12)13/h5,7,10H,3-4,6,8H2,1-2H3,(H,12,13)/b7-5+
InChIKeyUMYKKHHBPLNYRZ-FNORWQNLSA-N
XLogP-0.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
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

(E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid
CID 103239025
(E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid
CID 103239416
(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
CID 103241533
methyl (E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoate
CID 103241570
(E)-3-[[2-(methanesulfonamido)-2-methylpropyl]amino]prop-2-enoic acid
CID 103252168
methyl (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoate
CID 106340188
(E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid
CID 106340210
(E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid
CID 106340220

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid (CID 103241580) is (E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid is CCN(CCCN/C=C/C(=O)O)S(C)(=O)=O.
What is the InChIKey of (E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid?
The InChIKey is UMYKKHHBPLNYRZ-FNORWQNLSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-3-11(16(2,14)15)8-4-6-10-7-5-9(12)13/h5,7,10H,3-4,6,8H2,1-2H3,(H,12,13)/b7-5+.
What are the key properties of (E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid?
(E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid is sourced from PubChem (CID 103241580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).