(2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid

C22H21Cl2NO6 — CID 38990191

IUPAC(2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NCc1c(O)ccc2c(=O)c(Oc3ccc(Cl)cc3Cl)coc12)C(=O)O
InChIInChI=1S/C22H21Cl2NO6/c1-3-11(2)19(22(28)29)25-9-14-16(26)6-5-13-20(27)18(10-30-21(13)14)31-17-7-4-12(23)8-15(17)24/h4-8,10-11,19,25-26H,3,9H2,1-2H3,(H,28,29)/t11-,19+/m0/s1
InChIKeyBUOQBVVJGXVRDI-JEOXALJRSA-N
MW466.32 g/mol
LogP5.19
Rot. Bonds8

About (2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid

(2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid (PubChem CID 38990191) has the molecular formula C22H21Cl2NO6 and a molecular weight of 466.32 g/mol. Its IUPAC name is (2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid
PubChem CID38990191
Molecular FormulaC22H21Cl2NO6
Molecular Weight466.32 g/mol
Exact Mass465.07
IUPAC Name(2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NCc1c(O)ccc2c(=O)c(Oc3ccc(Cl)cc3Cl)coc12)C(=O)O
InChIInChI=1S/C22H21Cl2NO6/c1-3-11(2)19(22(28)29)25-9-14-16(26)6-5-13-20(27)18(10-30-21(13)14)31-17-7-4-12(23)8-15(17)24/h4-8,10-11,19,25-26H,3,9H2,1-2H3,(H,28,29)/t11-,19+/m0/s1
InChIKeyBUOQBVVJGXVRDI-JEOXALJRSA-N
XLogP5.19
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.32
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S,3R)-2-[(7-hydroxy-4-oxo-3-phenoxychromen-8-yl)methylamino]-3-methylpentanoic acid
CID 6352911
(2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid
CID 40646841
2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
CID 14259258
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 3825551
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5417027
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5449848
(2R)-2-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]propanoic acid
CID 124566804
5-chloro-2-(2,4-dichlorophenoxy)phenol;ethanol
CID 67724550
2-(2,4-dichlorophenoxy)-5-ethylphenol
CID 25023958
8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 5322342

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid (CID 38990191) is (2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](NCc1c(O)ccc2c(=O)c(Oc3ccc(Cl)cc3Cl)coc12)C(=O)O.
What is the InChIKey of (2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid?
The InChIKey is BUOQBVVJGXVRDI-JEOXALJRSA-N. The full InChI is InChI=1S/C22H21Cl2NO6/c1-3-11(2)19(22(28)29)25-9-14-16(26)6-5-13-20(27)18(10-30-21(13)14)31-17-7-4-12(23)8-15(17)24/h4-8,10-11,19,25-26H,3,9H2,1-2H3,(H,28,29)/t11-,19+/m0/s1.
What are the key properties of (2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid?
(2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid has a molecular weight of 466.32 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 38990191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).