4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid

C9H17NO6S2 — CID 173238923

IUPAC4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid
SMILESCCC(C=C(C)C(=O)O)N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C9H17NO6S2/c1-5-8(6-7(2)9(11)12)10(17(3,13)14)18(4,15)16/h6,8H,5H2,1-4H3,(H,11,12)
InChIKeyVOATVPRYJHHVSL-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.02
Rot. Bonds6

About 4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid

4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid (PubChem CID 173238923) has the molecular formula C9H17NO6S2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid
PubChem CID173238923
Molecular FormulaC9H17NO6S2
Molecular Weight299.37 g/mol
Exact Mass299.05
IUPAC Name4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid
SMILESCCC(C=C(C)C(=O)O)N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C9H17NO6S2/c1-5-8(6-7(2)9(11)12)10(17(3,13)14)18(4,15)16/h6,8H,5H2,1-4H3,(H,11,12)
InChIKeyVOATVPRYJHHVSL-UHFFFAOYSA-N
XLogP0.02
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid
CID 173035693
4-(diethylamino)-2-methylhept-2-enoic acid
CID 173094922
(Z)-4-ethyl-2-methyloct-2-enoic acid
CID 5354816
4-(diethylamino)-2-methylhexa-2,5-dienoic acid
CID 173403917
(E)-4,4-diamino-2-methylbut-2-enoic acid
CID 122514989
(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid
CID 87997943
4-(hydroxymethyl)-2,5,5-trimethylhex-2-enoic acid
CID 87326471
(E)-4-ethyl-2-methylundec-2-enoic acid
CID 23505055
5-ethyl-2-methyl-4-oxohept-2-enoic acid
CID 173318220
4-hydroxy-2-methylhex-2-enedioic acid
CID 154259109
4-[ethyl(2-ethylbutyl)amino]-2-methylbut-2-enoic acid
CID 77076086
4-(ethenoxymethyl)-2-methylhex-2-enoic acid
CID 91368270

Frequently Asked Questions

What is the IUPAC name of 4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid?
The IUPAC name of 4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid (CID 173238923) is 4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid.
What is the SMILES notation for 4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid?
The canonical SMILES for 4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid is CCC(C=C(C)C(=O)O)N(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of 4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid?
The InChIKey is VOATVPRYJHHVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO6S2/c1-5-8(6-7(2)9(11)12)10(17(3,13)14)18(4,15)16/h6,8H,5H2,1-4H3,(H,11,12).
What are the key properties of 4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid?
4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid has a molecular weight of 299.37 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid is sourced from PubChem (CID 173238923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).