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

C10H20N2O4S — CID 103241568

IUPAC2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCCCN(CC)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-4-12(17(3,15)16)7-5-6-11-8-9(2)10(13)14/h11H,2,4-8H2,1,3H3,(H,13,14)
InChIKeyLIMLZDYDUFCQLR-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.11
Rot. Bonds9

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

2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid (PubChem CID 103241568) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid
PubChem CID103241568
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCCCN(CC)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-4-12(17(3,15)16)7-5-6-11-8-9(2)10(13)14/h11H,2,4-8H2,1,3H3,(H,13,14)
InChIKeyLIMLZDYDUFCQLR-UHFFFAOYSA-N
XLogP-0.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.11
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

4-[2-(Methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
2-[[2-(Methanesulfonamido)ethylamino]methyl]prop-2-enoic acid
CID 103239019
2-[[(1-Methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid
CID 103239410
2-[(2-Methylsulfonylethylamino)methyl]prop-2-enoic acid
CID 103240261
4-[3-[Ethyl(methylsulfonyl)amino]propylamino]-3-methylbut-2-enoic acid
CID 103241537
Ethyl 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoate
CID 103241589
2-[(3-Methylsulfonylpropylamino)methyl]prop-2-enoic acid
CID 103242076
2-[[[2-(Methanesulfonamido)-2-methylpropyl]amino]methyl]prop-2-enoic acid
CID 103252163
2-[[(2-Methyl-2-methylsulfonylpropyl)amino]methyl]prop-2-enoic acid
CID 103256270
2-[(2-Ethylsulfonylethylamino)methyl]prop-2-enoic acid
CID 105779785
2-[[3-(Methanesulfonamido)propylamino]methyl]prop-2-enoic acid
CID 106340208
Ethyl 2-[[3-(methanesulfonamido)propylamino]methyl]prop-2-enoate
CID 106340223

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid (CID 103241568) is 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid is C=C(CNCCCN(CC)S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid?
The InChIKey is LIMLZDYDUFCQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-4-12(17(3,15)16)7-5-6-11-8-9(2)10(13)14/h11H,2,4-8H2,1,3H3,(H,13,14).
What are the key properties of 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid?
2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid has a molecular weight of 264.35 g/mol, XLogP of -0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[ethyl(methylsulfonyl)amino]propylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103241568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).