(2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid

C17H25NO4 — CID 175380023

IUPAC(2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid
SMILESCC(CC(=O)OC(C)(C)Cc1ccccc1)C[C@H](N)C(=O)O
InChIInChI=1S/C17H25NO4/c1-12(9-14(18)16(20)21)10-15(19)22-17(2,3)11-13-7-5-4-6-8-13/h4-8,12,14H,9-11,18H2,1-3H3,(H,20,21)/t12?,14-/m0/s1
InChIKeyGPAOKMZTRVFTKP-PYMCNQPYSA-N
MW307.39 g/mol
LogP2.38
Rot. Bonds8

About (2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid

(2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid (PubChem CID 175380023) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid
PubChem CID175380023
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid
SMILESCC(CC(=O)OC(C)(C)Cc1ccccc1)C[C@H](N)C(=O)O
InChIInChI=1S/C17H25NO4/c1-12(9-14(18)16(20)21)10-15(19)22-17(2,3)11-13-7-5-4-6-8-13/h4-8,12,14H,9-11,18H2,1-3H3,(H,20,21)/t12?,14-/m0/s1
InChIKeyGPAOKMZTRVFTKP-PYMCNQPYSA-N
XLogP2.38
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.38
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
(2S)-2,7-diamino-4-methyl-6-oxo-8-phenyloctanoic acid
CID 67828765
(2S)-2-amino-4-methyl-6-oxo-6-phenylhexanoic acid
CID 70525182
(2-methyl-1-phenylpropan-2-yl) N-propan-2-ylcarbamate
CID 66626118
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248
2-amino-4-oxo-4-phenylmethoxybutanoic acid;ethane;formaldehyde;2-methoxy-2-methylpropane
CID 142141424
(2-methyl-1-phenylpropan-2-yl) phenyl carbonate
CID 71329533
(2-methyl-1-phenylpropan-2-yl) prop-2-enyl carbonate
CID 102038420
(2S)-2-amino-4-methylpentanoic acid;benzylcarbamic acid
CID 70255387
2-amino-4-methyl-6-oxo-6-(2-phenylphenyl)hexanoic acid
CID 23436479
benzyl 4-amino-3-methylpentanoate
CID 174893438
(2S)-2-amino-6-[2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-methylpropoxy]-4-methyl-6-oxohexanoic acid
CID 175380294

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid?
The IUPAC name of (2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid (CID 175380023) is (2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid.
What is the SMILES notation for (2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid?
The canonical SMILES for (2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid is CC(CC(=O)OC(C)(C)Cc1ccccc1)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid?
The InChIKey is GPAOKMZTRVFTKP-PYMCNQPYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(9-14(18)16(20)21)10-15(19)22-17(2,3)11-13-7-5-4-6-8-13/h4-8,12,14H,9-11,18H2,1-3H3,(H,20,21)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid?
(2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-6-(2-methyl-1-phenylpropan-2-yl)oxy-6-oxohexanoic acid is sourced from PubChem (CID 175380023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).