(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid

C17H29F3N4O6S — CID 68798217

IUPAC(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)CCC(F)(F)F)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C17H29F3N4O6S/c1-10(2)13(22-14(25)11(3)21-4)15(26)24-7-6-23(9-12(24)16(27)28)31(29,30)8-5-17(18,19)20/h10-13,21H,5-9H2,1-4H3,(H,22,25)(H,27,28)/t11-,12-,13-/m0/s1
InChIKeyHZMZAQOOJXFKEM-AVGNSLFASA-N
MW474.50 g/mol
LogP-0.39
Rot. Bonds9

About (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid

(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid (PubChem CID 68798217) has the molecular formula C17H29F3N4O6S and a molecular weight of 474.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid
PubChem CID68798217
Molecular FormulaC17H29F3N4O6S
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC Name(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)CCC(F)(F)F)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C17H29F3N4O6S/c1-10(2)13(22-14(25)11(3)21-4)15(26)24-7-6-23(9-12(24)16(27)28)31(29,30)8-5-17(18,19)20/h10-13,21H,5-9H2,1-4H3,(H,22,25)(H,27,28)/t11-,12-,13-/m0/s1
InChIKeyHZMZAQOOJXFKEM-AVGNSLFASA-N
XLogP-0.39
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid (CID 68798217) is (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(S(=O)(=O)CCC(F)(F)F)C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid?
The InChIKey is HZMZAQOOJXFKEM-AVGNSLFASA-N. The full InChI is InChI=1S/C17H29F3N4O6S/c1-10(2)13(22-14(25)11(3)21-4)15(26)24-7-6-23(9-12(24)16(27)28)31(29,30)8-5-17(18,19)20/h10-13,21H,5-9H2,1-4H3,(H,22,25)(H,27,28)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid?
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid has a molecular weight of 474.50 g/mol, XLogP of -0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(3,3,3-trifluoropropylsulfonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 68798217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).