methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate

C10H12F6N2O5 — CID 164673241

IUPACmethyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CNC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6N2O5/c1-4(6(20)22-2)18-5(19)3-17-8(21)23-7(9(11,12)13)10(14,15)16/h4,7H,3H2,1-2H3,(H,17,21)(H,18,19)/t4-/m0/s1
InChIKeyPKFOZVGOKHSITR-BYPYZUCNSA-N
MW354.20 g/mol
LogP0.88
Rot. Bonds5

About methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate

methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate (PubChem CID 164673241) has the molecular formula C10H12F6N2O5 and a molecular weight of 354.20 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate
PubChem CID164673241
Molecular FormulaC10H12F6N2O5
Molecular Weight354.20 g/mol
Exact Mass354.07
IUPAC Namemethyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CNC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6N2O5/c1-4(6(20)22-2)18-5(19)3-17-8(21)23-7(9(11,12)13)10(14,15)16/h4,7H,3H2,1-2H3,(H,17,21)(H,18,19)/t4-/m0/s1
InChIKeyPKFOZVGOKHSITR-BYPYZUCNSA-N
XLogP0.88
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Serine, trifluoroacetyl-isopropyl ester
CID 6430298
Ethyl 4-((E)-[4-(formylamino)phenyl]diazenyl)benzoate
CID 529793
methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate
CID 164673424
Butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 545428
Butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 587682
D-Alanine, N-pentafluoropropionyl-, isopropyl ester
CID 22213118
L-Alanine, N-pentafluoropropionyl-, isopropyl ester
CID 22213119
N,O-Di(trifluoroacetyl)-L-serine 1-methylpropyl ester
CID 22213607
Alanine, N-(trifluoroacetyl)-, sec-butyl ester, L-
CID 22216826
L-Alanine, N-(trifluoroacetyl)-, 1-methylpropyl ester, (S)-
CID 90473404
Propan-2-yl N-(trifluoroacetyl)-D-alaninate
CID 12641596
Ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate
CID 58928742

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate (CID 164673241) is methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CNC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate?
The InChIKey is PKFOZVGOKHSITR-BYPYZUCNSA-N. The full InChI is InChI=1S/C10H12F6N2O5/c1-4(6(20)22-2)18-5(19)3-17-8(21)23-7(9(11,12)13)10(14,15)16/h4,7H,3H2,1-2H3,(H,17,21)(H,18,19)/t4-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate?
methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate has a molecular weight of 354.20 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonylamino)acetyl]amino]propanoate is sourced from PubChem (CID 164673241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).