2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate

C38H49Cl2FN3O11P — CID 70135419

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
SMILESCC1(C)CON(Cc2ccccc2Cl)C1=O.CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.CP(=O)(O)CCC(N)C(=O)O
InChIInChI=1S/C21H23ClFNO5.C12H14ClNO2.C5H12NO4P/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;1-11(9,10)3-2-4(6)5(7)8/h10-11H,2-9,12H2,1H3;3-6H,7-8H2,1-2H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyNDQHJCXXNWJXME-UHFFFAOYSA-N
MW844.70 g/mol
LogP6.66
Rot. Bonds14

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate (PubChem CID 70135419) has the molecular formula C38H49Cl2FN3O11P and a molecular weight of 844.70 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate.

Molecular Properties

Compound Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
PubChem CID70135419
Molecular FormulaC38H49Cl2FN3O11P
Molecular Weight844.70 g/mol
Exact Mass843.25
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
SMILESCC1(C)CON(Cc2ccccc2Cl)C1=O.CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.CP(=O)(O)CCC(N)C(=O)O
InChIInChI=1S/C21H23ClFNO5.C12H14ClNO2.C5H12NO4P/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;1-11(9,10)3-2-4(6)5(7)8/h10-11H,2-9,12H2,1H3;3-6H,7-8H2,1-2H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyNDQHJCXXNWJXME-UHFFFAOYSA-N
XLogP6.66
TPSA203.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.70
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?
The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate (CID 70135419) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate.
What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?
The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate is CC1(C)CON(Cc2ccccc2Cl)C1=O.CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.CP(=O)(O)CCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?
The InChIKey is NDQHJCXXNWJXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO5.C12H14ClNO2.C5H12NO4P/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;1-11(9,10)3-2-4(6)5(7)8/h10-11H,2-9,12H2,1H3;3-6H,7-8H2,1-2H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate has a molecular weight of 844.70 g/mol, XLogP of 6.66, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate is sourced from PubChem (CID 70135419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).