2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol

C28H40N2O9 — CID 139465145

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C(CO)CO)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H32N2O2.C6H8O7/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)23-18-10-22(11-18)14-24(15-22)19(12-25)13-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,18-21,23,25-26H,2,9-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b17-8+;/t20-,21+;/m0./s1
InChIKeyQVXLPQHYAWLRTH-LBZPHZISSA-N
MW548.63 g/mol
LogP1.03
Rot. Bonds13

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol

2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol (PubChem CID 139465145) has the molecular formula C28H40N2O9 and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol
PubChem CID139465145
Molecular FormulaC28H40N2O9
Molecular Weight548.63 g/mol
Exact Mass548.27
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C(CO)CO)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H32N2O2.C6H8O7/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)23-18-10-22(11-18)14-24(15-22)19(12-25)13-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,18-21,23,25-26H,2,9-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b17-8+;/t20-,21+;/m0./s1
InChIKeyQVXLPQHYAWLRTH-LBZPHZISSA-N
XLogP1.03
TPSA187.86 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 51.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol (CID 139465145) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(C(CO)CO)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol?
The InChIKey is QVXLPQHYAWLRTH-LBZPHZISSA-N. The full InChI is InChI=1S/C22H32N2O2.C6H8O7/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)23-18-10-22(11-18)14-24(15-22)19(12-25)13-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8,18-21,23,25-26H,2,9-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b17-8+;/t20-,21+;/m0./s1.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol?
2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol has a molecular weight of 548.63 g/mol, XLogP of 1.03, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol is sourced from PubChem (CID 139465145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).