2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid

C14H18N2O4S — CID 83985062

IUPAC2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid
SMILESCNC(Cc1cn(C)c2ccc(S(C)(=O)=O)cc12)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-15-12(14(17)18)6-9-8-16(2)13-5-4-10(7-11(9)13)21(3,19)20/h4-5,7-8,12,15H,6H2,1-3H3,(H,17,18)
InChIKeyMEKSDNMCTNMBAE-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.80
Rot. Bonds5

About 2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid

2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid (PubChem CID 83985062) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid
PubChem CID83985062
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid
SMILESCNC(Cc1cn(C)c2ccc(S(C)(=O)=O)cc12)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-15-12(14(17)18)6-9-8-16(2)13-5-4-10(7-11(9)13)21(3,19)20/h4-5,7-8,12,15H,6H2,1-3H3,(H,17,18)
InChIKeyMEKSDNMCTNMBAE-UHFFFAOYSA-N
XLogP0.80
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
2-(methylamino)-3-(1-methyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)propanoic acid
CID 83983983
N-methyl-3-(1-methyl-5-methylsulfonylindol-3-yl)propan-1-amine
CID 83985061
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
3-(1,6-dimethyl-5,7-dihydropyrrolo[3,4-f]indol-3-yl)-2-(ethylamino)propanoic acid
CID 83983863
fermium;(2S)-3-(1-methylindol-3-yl)-2-(oxomethylamino)propanoic acid
CID 168915547
1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone
CID 83919780
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
1-(1,2-dimethyl-5-methylsulfonylindol-3-yl)-N-methylpropan-2-amine
CID 83985006

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid?
The IUPAC name of 2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid (CID 83985062) is 2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid.
What is the SMILES notation for 2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid?
The canonical SMILES for 2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid is CNC(Cc1cn(C)c2ccc(S(C)(=O)=O)cc12)C(=O)O.
What is the InChIKey of 2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid?
The InChIKey is MEKSDNMCTNMBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-15-12(14(17)18)6-9-8-16(2)13-5-4-10(7-11(9)13)21(3,19)20/h4-5,7-8,12,15H,6H2,1-3H3,(H,17,18).
What are the key properties of 2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid?
2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid has a molecular weight of 310.38 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid is sourced from PubChem (CID 83985062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).