1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid

C15H28N4O6S — CID 68800254

IUPAC1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CCN(S(C)(=O)=O)CC1C(=O)O)C(C)C
InChIInChI=1S/C15H28N4O6S/c1-9(2)12(17-13(20)10(3)16-4)14(21)19-7-6-18(26(5,24)25)8-11(19)15(22)23/h9-12,16H,6-8H2,1-5H3,(H,17,20)(H,22,23)
InChIKeyYGROVBAFYFIKRP-UHFFFAOYSA-N
MW392.48 g/mol
LogP-1.71
Rot. Bonds7

About 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid

1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid (PubChem CID 68800254) has the molecular formula C15H28N4O6S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid
PubChem CID68800254
Molecular FormulaC15H28N4O6S
Molecular Weight392.48 g/mol
Exact Mass392.17
IUPAC Name1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid
SMILESCNC(C)C(=O)NC(C(=O)N1CCN(S(C)(=O)=O)CC1C(=O)O)C(C)C
InChIInChI=1S/C15H28N4O6S/c1-9(2)12(17-13(20)10(3)16-4)14(21)19-7-6-18(26(5,24)25)8-11(19)15(22)23/h9-12,16H,6-8H2,1-5H3,(H,17,20)(H,22,23)
InChIKeyYGROVBAFYFIKRP-UHFFFAOYSA-N
XLogP-1.71
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-(2-methoxyethyl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxylic acid
CID 68800066
(2S)-N-[1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 71002009
2-(methylamino)-N-[3-methyl-1-(4-methylsulfonyl-6-phenoxy-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-1-oxobutan-2-yl]propanamide
CID 67517485
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609613
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 68761023
(2S)-4-benzyl-N-(2,3-dihydro-1H-inden-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]piperazine-2-carboxamide
CID 68798638
N-[1-[2-[(benzylsulfonylamino)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 11662110
(2S,4R)-4-tert-butyl-1-[3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxylic acid
CID 175228406
1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18224166
(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857479
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911822
(2S)-N-[(2S)-1-[(3aR,6aS)-6-[(2-phenylacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143116318

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid?
The IUPAC name of 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid (CID 68800254) is 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid is CNC(C)C(=O)NC(C(=O)N1CCN(S(C)(=O)=O)CC1C(=O)O)C(C)C.
What is the InChIKey of 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid?
The InChIKey is YGROVBAFYFIKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O6S/c1-9(2)12(17-13(20)10(3)16-4)14(21)19-7-6-18(26(5,24)25)8-11(19)15(22)23/h9-12,16H,6-8H2,1-5H3,(H,17,20)(H,22,23).
What are the key properties of 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid?
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid has a molecular weight of 392.48 g/mol, XLogP of -1.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-methylsulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 68800254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).