2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid

C13H16F3NO9 — CID 175332787

IUPAC2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H16F3NO9/c1-5(2)8(17-10(23)13(14,15)16)9(22)26-12(11(24)25,3-6(18)19)4-7(20)21/h5,8H,3-4H2,1-2H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)/t8-/m0/s1
InChIKeyNPMKAEXLSNTSJC-QMMMGPOBSA-N
MW387.26 g/mol
LogP0.01
Rot. Bonds9

About 2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid

2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 175332787) has the molecular formula C13H16F3NO9 and a molecular weight of 387.26 g/mol. Its IUPAC name is 2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid
PubChem CID175332787
Molecular FormulaC13H16F3NO9
Molecular Weight387.26 g/mol
Exact Mass387.08
IUPAC Name2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C13H16F3NO9/c1-5(2)8(17-10(23)13(14,15)16)9(22)26-12(11(24)25,3-6(18)19)4-7(20)21/h5,8H,3-4H2,1-2H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)/t8-/m0/s1
InChIKeyNPMKAEXLSNTSJC-QMMMGPOBSA-N
XLogP0.01
TPSA167.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid (CID 175332787) is 2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid is CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid?
The InChIKey is NPMKAEXLSNTSJC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16F3NO9/c1-5(2)8(17-10(23)13(14,15)16)9(22)26-12(11(24)25,3-6(18)19)4-7(20)21/h5,8H,3-4H2,1-2H3,(H,17,23)(H,18,19)(H,20,21)(H,24,25)/t8-/m0/s1.
What are the key properties of 2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid?
2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 387.26 g/mol, XLogP of 0.01, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175332787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).