(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid

C12H19F3N2O5 — CID 15487392

IUPAC(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid
SMILESCOC(=O)CNC(=O)CC(N[C@H](C(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3N2O5/c1-6(2)10(11(20)21)17-7(12(13,14)15)4-8(18)16-5-9(19)22-3/h6-7,10,17H,4-5H2,1-3H3,(H,16,18)(H,20,21)/t7?,10-/m0/s1
InChIKeyDIQSFRCCECRZDW-MHPPCMCBSA-N
MW328.29 g/mol
LogP0.30
Rot. Bonds8

About (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid

(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid (PubChem CID 15487392) has the molecular formula C12H19F3N2O5 and a molecular weight of 328.29 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid
PubChem CID15487392
Molecular FormulaC12H19F3N2O5
Molecular Weight328.29 g/mol
Exact Mass328.12
IUPAC Name(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid
SMILESCOC(=O)CNC(=O)CC(N[C@H](C(=O)O)C(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3N2O5/c1-6(2)10(11(20)21)17-7(12(13,14)15)4-8(18)16-5-9(19)22-3/h6-7,10,17H,4-5H2,1-3H3,(H,16,18)(H,20,21)/t7?,10-/m0/s1
InChIKeyDIQSFRCCECRZDW-MHPPCMCBSA-N
XLogP0.30
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid (CID 15487392) is (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid is COC(=O)CNC(=O)CC(N[C@H](C(=O)O)C(C)C)C(F)(F)F.
What is the InChIKey of (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid?
The InChIKey is DIQSFRCCECRZDW-MHPPCMCBSA-N. The full InChI is InChI=1S/C12H19F3N2O5/c1-6(2)10(11(20)21)17-7(12(13,14)15)4-8(18)16-5-9(19)22-3/h6-7,10,17H,4-5H2,1-3H3,(H,16,18)(H,20,21)/t7?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid?
(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid has a molecular weight of 328.29 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[1,1,1-trifluoro-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutan-2-yl]amino]butanoic acid is sourced from PubChem (CID 15487392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).