(2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid

C19H32F6N2O5S3 — CID 158834721

IUPAC(2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid
SMILESCC(=O)SCCC(N(C)[C@@H](C)C(=O)O)C(F)(F)F.CSSCCC(N(C)[C@@H](C)C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3S.C9H16F3NO2S2/c1-6(9(16)17)14(3)8(10(11,12)13)4-5-18-7(2)15;1-6(8(14)15)13(2)7(9(10,11)12)4-5-17-16-3/h6,8H,4-5H2,1-3H3,(H,16,17);6-7H,4-5H2,1-3H3,(H,14,15)/t6-,8?;6-,7?/m00/s1
InChIKeyIXMIWOLJNFQMQQ-ICZJZLCPSA-N
MW578.66 g/mol
LogP4.72
Rot. Bonds13

About (2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid

(2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid (PubChem CID 158834721) has the molecular formula C19H32F6N2O5S3 and a molecular weight of 578.66 g/mol. Its IUPAC name is (2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid
PubChem CID158834721
Molecular FormulaC19H32F6N2O5S3
Molecular Weight578.66 g/mol
Exact Mass578.14
IUPAC Name(2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid
SMILESCC(=O)SCCC(N(C)[C@@H](C)C(=O)O)C(F)(F)F.CSSCCC(N(C)[C@@H](C)C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3S.C9H16F3NO2S2/c1-6(9(16)17)14(3)8(10(11,12)13)4-5-18-7(2)15;1-6(8(14)15)13(2)7(9(10,11)12)4-5-17-16-3/h6,8H,4-5H2,1-3H3,(H,16,17);6-7H,4-5H2,1-3H3,(H,14,15)/t6-,8?;6-,7?/m00/s1
InChIKeyIXMIWOLJNFQMQQ-ICZJZLCPSA-N
XLogP4.72
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid (CID 158834721) is (2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid is CC(=O)SCCC(N(C)[C@@H](C)C(=O)O)C(F)(F)F.CSSCCC(N(C)[C@@H](C)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid?
The InChIKey is IXMIWOLJNFQMQQ-ICZJZLCPSA-N. The full InChI is InChI=1S/C10H16F3NO3S.C9H16F3NO2S2/c1-6(9(16)17)14(3)8(10(11,12)13)4-5-18-7(2)15;1-6(8(14)15)13(2)7(9(10,11)12)4-5-17-16-3/h6,8H,4-5H2,1-3H3,(H,16,17);6-7H,4-5H2,1-3H3,(H,14,15)/t6-,8?;6-,7?/m00/s1.
What are the key properties of (2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid?
(2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid has a molecular weight of 578.66 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetylsulfanyl-1,1,1-trifluorobutan-2-yl)-methylamino]propanoic acid;(2S)-2-[methyl-[1,1,1-trifluoro-4-(methyldisulfanyl)butan-2-yl]amino]propanoic acid is sourced from PubChem (CID 158834721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).