1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one

C24H31NO6 — CID 143790925

IUPAC1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(C(OCC(O)CN)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C24H31NO6/c1-23(2,29)21(27)17-9-5-15(6-10-17)20(31-14-19(26)13-25)16-7-11-18(12-8-16)22(28)24(3,4)30/h5-12,19-20,26,29-30H,13-14,25H2,1-4H3
InChIKeyDPTIENMPTXVPFJ-UHFFFAOYSA-N
MW429.51 g/mol
LogP2.02
Rot. Bonds10

About 1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one

1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 143790925) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is 1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
PubChem CID143790925
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)c1ccc(C(OCC(O)CN)c2ccc(C(=O)C(C)(C)O)cc2)cc1
InChIInChI=1S/C24H31NO6/c1-23(2,29)21(27)17-9-5-15(6-10-17)20(31-14-19(26)13-25)16-7-11-18(12-8-16)22(28)24(3,4)30/h5-12,19-20,26,29-30H,13-14,25H2,1-4H3
InChIKeyDPTIENMPTXVPFJ-UHFFFAOYSA-N
XLogP2.02
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one (CID 143790925) is 1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)c1ccc(C(OCC(O)CN)c2ccc(C(=O)C(C)(C)O)cc2)cc1.
What is the InChIKey of 1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is DPTIENMPTXVPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-23(2,29)21(27)17-9-5-15(6-10-17)20(31-14-19(26)13-25)16-7-11-18(12-8-16)22(28)24(3,4)30/h5-12,19-20,26,29-30H,13-14,25H2,1-4H3.
What are the key properties of 1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 429.51 g/mol, XLogP of 2.02, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-amino-2-hydroxypropoxy)-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 143790925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).