(E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid

C8H16N2O4S — CID 106340220

IUPAC(E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid
SMILESCS(=O)(=O)NCCCNC/C=C/C(=O)O
InChIInChI=1S/C8H16N2O4S/c1-15(13,14)10-7-3-6-9-5-2-4-8(11)12/h2,4,9-10H,3,5-7H2,1H3,(H,11,12)/b4-2+
InChIKeyAESUFWRTTWTGEW-DUXPYHPUSA-N
MW236.29 g/mol
LogP-0.84
Rot. Bonds8

About (E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid

(E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid (PubChem CID 106340220) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is (E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid
PubChem CID106340220
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name(E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid
SMILESCS(=O)(=O)NCCCNC/C=C/C(=O)O
InChIInChI=1S/C8H16N2O4S/c1-15(13,14)10-7-3-6-9-5-2-4-8(11)12/h2,4,9-10H,3,5-7H2,1H3,(H,11,12)/b4-2+
InChIKeyAESUFWRTTWTGEW-DUXPYHPUSA-N
XLogP-0.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.84
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

(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-oxobut-2-enoic acid
CID 54903149
ethyl (E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoate
CID 80547251
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-[(1-methylsulfonylpiperidin-4-yl)amino]but-2-enoic acid
CID 103239397
(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
(E)-3-[3-[ethyl(methylsulfonyl)amino]propylamino]prop-2-enoic acid
CID 103241580
(E)-4-(3-methylsulfonylpropylamino)but-2-enoic acid
CID 103242040
4-[[2-(Methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoic acid
CID 103252141
(E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid
CID 103252149

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid (CID 106340220) is (E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid is CS(=O)(=O)NCCCNC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid?
The InChIKey is AESUFWRTTWTGEW-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-15(13,14)10-7-3-6-9-5-2-4-8(11)12/h2,4,9-10H,3,5-7H2,1H3,(H,11,12)/b4-2+.
What are the key properties of (E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid?
(E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid has a molecular weight of 236.29 g/mol, XLogP of -0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid is sourced from PubChem (CID 106340220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).