CID 159657876

C26H46B3F6N2O9 — CID 159657876

IUPAC—
SMILESCC(C)(CO)C(F)(F)F.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(C)(C)C(F)(F)F.[B][B][B]
InChIInChI=1S/C13H22F3NO4.C8H15NO4.C5H9F3O.B3/c1-8(17-10(19)21-11(2,3)4)9(18)20-7-12(5,6)13(14,15)16;1-5(6(10)11)9-7(12)13-8(2,3)4;1-4(2,3-9)5(6,7)8;1-3-2/h8H,7H2,1-6H3,(H,17,19);5H,1-4H3,(H,9,12)(H,10,11);9H,3H2,1-2H3;/t8-;5-;;/m00../s1
InChIKeyIOOTTXHKDCASIN-BKQBYRTQSA-N
MW677.08 g/mol
LogP4.44
Rot. Bonds7

About CID 159657876

CID 159657876 (PubChem CID 159657876) has the molecular formula C26H46B3F6N2O9 and a molecular weight of 677.08 g/mol.

Molecular Properties

Compound NameCID 159657876
PubChem CID159657876
Molecular FormulaC26H46B3F6N2O9
Molecular Weight677.08 g/mol
Exact Mass677.34
IUPAC Name—
SMILESCC(C)(CO)C(F)(F)F.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(C)(C)C(F)(F)F.[B][B][B]
InChIInChI=1S/C13H22F3NO4.C8H15NO4.C5H9F3O.B3/c1-8(17-10(19)21-11(2,3)4)9(18)20-7-12(5,6)13(14,15)16;1-5(6(10)11)9-7(12)13-8(2,3)4;1-4(2,3-9)5(6,7)8;1-3-2/h8H,7H2,1-6H3,(H,17,19);5H,1-4H3,(H,9,12)(H,10,11);9H,3H2,1-2H3;/t8-;5-;;/m00../s1
InChIKeyIOOTTXHKDCASIN-BKQBYRTQSA-N
XLogP4.44
TPSA160.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.08
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3,3,3-trifluoro-2,2-dimethylpropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175315218
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
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tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160991671
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]acetic acid
CID 14629047
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
2-aminoethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91323049
2-trimethylsilylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174938444
3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141364905
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propanoic acid
CID 107247028
2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;pyridine
CID 175326422
[(2S)-4,4-dimethylpentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146590290

Frequently Asked Questions

What is the IUPAC name of CID 159657876?
The IUPAC name of CID 159657876 (CID 159657876) is not available.
What is the SMILES notation for CID 159657876?
The canonical SMILES for CID 159657876 is CC(C)(CO)C(F)(F)F.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC(C)(C)C(F)(F)F.[B][B][B].
What is the InChIKey of CID 159657876?
The InChIKey is IOOTTXHKDCASIN-BKQBYRTQSA-N. The full InChI is InChI=1S/C13H22F3NO4.C8H15NO4.C5H9F3O.B3/c1-8(17-10(19)21-11(2,3)4)9(18)20-7-12(5,6)13(14,15)16;1-5(6(10)11)9-7(12)13-8(2,3)4;1-4(2,3-9)5(6,7)8;1-3-2/h8H,7H2,1-6H3,(H,17,19);5H,1-4H3,(H,9,12)(H,10,11);9H,3H2,1-2H3;/t8-;5-;;/m00../s1.
What are the key properties of CID 159657876?
CID 159657876 has a molecular weight of 677.08 g/mol, XLogP of 4.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159657876 is sourced from PubChem (CID 159657876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).