2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide

C36H49Cl2FN3O10P — CID 70135942

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CCc1cccc(CC)c1N(COC)C(=O)CCl.CP(=O)(O)CCC(N)C(=O)O
InChIInChI=1S/C17H17ClFNO4.C14H20ClNO2.C5H12NO4P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-11(9,10)3-2-4(6)5(7)8/h7-8,10H,3-6H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyNHBQAAJSQWKUIL-UHFFFAOYSA-N
MW804.68 g/mol
LogP7.25
Rot. Bonds13

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide (PubChem CID 70135942) has the molecular formula C36H49Cl2FN3O10P and a molecular weight of 804.68 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide.

Molecular Properties

Compound Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
PubChem CID70135942
Molecular FormulaC36H49Cl2FN3O10P
Molecular Weight804.68 g/mol
Exact Mass803.25
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
SMILESCC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CCc1cccc(CC)c1N(COC)C(=O)CCl.CP(=O)(O)CCC(N)C(=O)O
InChIInChI=1S/C17H17ClFNO4.C14H20ClNO2.C5H12NO4P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-11(9,10)3-2-4(6)5(7)8/h7-8,10H,3-6H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyNHBQAAJSQWKUIL-UHFFFAOYSA-N
XLogP7.25
TPSA186.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.68
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide?
The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide (CID 70135942) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide.
What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide?
The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CCc1cccc(CC)c1N(COC)C(=O)CCl.CP(=O)(O)CCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide?
The InChIKey is NHBQAAJSQWKUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C14H20ClNO2.C5H12NO4P/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-11(9,10)3-2-4(6)5(7)8/h7-8,10H,3-6H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;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;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide?
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide has a molecular weight of 804.68 g/mol, XLogP of 7.25, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide is sourced from PubChem (CID 70135942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).