(2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid

C23H27Cl2NO4 — CID 175380294

IUPAC(2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid
SMILESCC(CC(=O)OC(c1ccc(Cl)cc1)C(C)(C)c1cccc(Cl)c1)C[C@H](N)C(=O)O
InChIInChI=1S/C23H27Cl2NO4/c1-14(11-19(26)22(28)29)12-20(27)30-21(15-7-9-17(24)10-8-15)23(2,3)16-5-4-6-18(25)13-16/h4-10,13-14,19,21H,11-12,26H2,1-3H3,(H,28,29)/t14?,19-,21?/m0/s1
InChIKeyXUYMWVWYHWVIBH-QRGXEKKJSA-N
MW452.38 g/mol
LogP5.38
Rot. Bonds9

About (2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid

(2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid (PubChem CID 175380294) has the molecular formula C23H27Cl2NO4 and a molecular weight of 452.38 g/mol. Its IUPAC name is (2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid
PubChem CID175380294
Molecular FormulaC23H27Cl2NO4
Molecular Weight452.38 g/mol
Exact Mass451.13
IUPAC Name(2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid
SMILESCC(CC(=O)OC(c1ccc(Cl)cc1)C(C)(C)c1cccc(Cl)c1)C[C@H](N)C(=O)O
InChIInChI=1S/C23H27Cl2NO4/c1-14(11-19(26)22(28)29)12-20(27)30-21(15-7-9-17(24)10-8-15)23(2,3)16-5-4-6-18(25)13-16/h4-10,13-14,19,21H,11-12,26H2,1-3H3,(H,28,29)/t14?,19-,21?/m0/s1
InChIKeyXUYMWVWYHWVIBH-QRGXEKKJSA-N
XLogP5.38
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-6-(1,2-diphenylethoxy)-4-methyl-6-oxohexanoic acid
CID 175380066
(2R)-2-amino-3-[(3-chlorophenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 57326474
2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropan-1-ol
CID 156884075
methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate
CID 167455847
(2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 175388982
methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate
CID 156883674
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944
(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid
CID 70525182
[(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate
CID 167455657
(2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid
CID 172529649
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid (CID 175380294) is (2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid is CC(CC(=O)OC(c1ccc(Cl)cc1)C(C)(C)c1cccc(Cl)c1)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid?
The InChIKey is XUYMWVWYHWVIBH-QRGXEKKJSA-N. The full InChI is InChI=1S/C23H27Cl2NO4/c1-14(11-19(26)22(28)29)12-20(27)30-21(15-7-9-17(24)10-8-15)23(2,3)16-5-4-6-18(25)13-16/h4-10,13-14,19,21H,11-12,26H2,1-3H3,(H,28,29)/t14?,19-,21?/m0/s1.
What are the key properties of (2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid?
(2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid has a molecular weight of 452.38 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid is sourced from PubChem (CID 175380294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).