[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide

C26H33ClN2O5 — CID 144875206

IUPAC[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide
SMILESCC(=O)c1ccc2c(c1)C[C@@H](OC(=O)C(N)CC(C)C)C(C)(C)O2.NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H27NO4.C7H6ClNO/c1-11(2)8-15(20)18(22)23-17-10-14-9-13(12(3)21)6-7-16(14)24-19(17,4)5;8-6-3-1-2-5(4-6)7(9)10/h6-7,9,11,15,17H,8,10,20H2,1-5H3;1-4H,(H2,9,10)/t15?,17-;/m1./s1
InChIKeyFHZXSCAKFXKLHI-PKESZJFOSA-N
MW489.01 g/mol
LogP4.33
Rot. Bonds6

About [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide

[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide (PubChem CID 144875206) has the molecular formula C26H33ClN2O5 and a molecular weight of 489.01 g/mol. Its IUPAC name is [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide.

Molecular Properties

Compound Name[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide
PubChem CID144875206
Molecular FormulaC26H33ClN2O5
Molecular Weight489.01 g/mol
Exact Mass488.21
IUPAC Name[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide
SMILESCC(=O)c1ccc2c(c1)C[C@@H](OC(=O)C(N)CC(C)C)C(C)(C)O2.NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H27NO4.C7H6ClNO/c1-11(2)8-15(20)18(22)23-17-10-14-9-13(12(3)21)6-7-16(14)24-19(17,4)5;8-6-3-1-2-5(4-6)7(9)10/h6-7,9,11,15,17H,8,10,20H2,1-5H3;1-4H,(H2,9,10)/t15?,17-;/m1./s1
InChIKeyFHZXSCAKFXKLHI-PKESZJFOSA-N
XLogP4.33
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.01
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide with MolForge

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Related Compounds

[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide
CID 144875198
[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide
CID 144875177
2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone
CID 144875205
(3-chlorophenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297105
[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197955
sodium [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162309058
1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
(2,2-dimethyl-3,4-dihydrochromen-3-yl) 2-amino-2-methylpropanoate
CID 175925706
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
[(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 139055913
2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid
CID 175662582
(3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid
CID 118197397

Frequently Asked Questions

What is the IUPAC name of [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide?
The IUPAC name of [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide (CID 144875206) is [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide.
What is the SMILES notation for [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide?
The canonical SMILES for [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide is CC(=O)c1ccc2c(c1)C[C@@H](OC(=O)C(N)CC(C)C)C(C)(C)O2.NC(=O)c1cccc(Cl)c1.
What is the InChIKey of [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide?
The InChIKey is FHZXSCAKFXKLHI-PKESZJFOSA-N. The full InChI is InChI=1S/C19H27NO4.C7H6ClNO/c1-11(2)8-15(20)18(22)23-17-10-14-9-13(12(3)21)6-7-16(14)24-19(17,4)5;8-6-3-1-2-5(4-6)7(9)10/h6-7,9,11,15,17H,8,10,20H2,1-5H3;1-4H,(H2,9,10)/t15?,17-;/m1./s1.
What are the key properties of [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide?
[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide has a molecular weight of 489.01 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide is sourced from PubChem (CID 144875206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).