(2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C10H16F3NO4 — CID 154464501

IUPAC(2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO4/c1-5(2)6(7(15)16)14-8(17)18-9(3,4)10(11,12)13/h5-6H,1-4H3,(H,14,17)(H,15,16)/t6-/m0/s1
InChIKeyRTCQFBIANDFMGG-LURJTMIESA-N
MW271.24 g/mol
LogP2.16
Rot. Bonds4

About (2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 154464501) has the molecular formula C10H16F3NO4 and a molecular weight of 271.24 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID154464501
Molecular FormulaC10H16F3NO4
Molecular Weight271.24 g/mol
Exact Mass271.10
IUPAC Name(2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO4/c1-5(2)6(7(15)16)14-8(17)18-9(3,4)10(11,12)13/h5-6H,1-4H3,(H,14,17)(H,15,16)/t6-/m0/s1
InChIKeyRTCQFBIANDFMGG-LURJTMIESA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 154464501) is (2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is RTCQFBIANDFMGG-LURJTMIESA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-5(2)6(7(15)16)14-8(17)18-9(3,4)10(11,12)13/h5-6H,1-4H3,(H,14,17)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 271.24 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 154464501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).