(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid

C14H19NO4 — CID 70073990

IUPAC(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
SMILESC[C@@H](CCC(=O)OCc1ccccc1)[C@H](N)C(=O)O
InChIInChI=1S/C14H19NO4/c1-10(13(15)14(17)18)7-8-12(16)19-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9,15H2,1H3,(H,17,18)/t10-,13-/m0/s1
InChIKeyYLYHLUXYEBNSLL-GWCFXTLKSA-N
MW265.31 g/mol
LogP1.56
Rot. Bonds7

About (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid

(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid (PubChem CID 70073990) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
PubChem CID70073990
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
SMILESC[C@@H](CCC(=O)OCc1ccccc1)[C@H](N)C(=O)O
InChIInChI=1S/C14H19NO4/c1-10(13(15)14(17)18)7-8-12(16)19-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9,15H2,1H3,(H,17,18)/t10-,13-/m0/s1
InChIKeyYLYHLUXYEBNSLL-GWCFXTLKSA-N
XLogP1.56
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (4S)-4-fluoropentanoate
CID 162416936
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl 4-acetyloxy-4-aminobutanoate
CID 138751106
benzyl 6-hydroxy-5-methylheptanoate
CID 163967493
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 5-hydroxyhexanoate
CID 86132450
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
benzyl 4-amino-5-oxooctanoate
CID 123170480

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid (CID 70073990) is (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid is C[C@@H](CCC(=O)OCc1ccccc1)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid?
The InChIKey is YLYHLUXYEBNSLL-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10(13(15)14(17)18)7-8-12(16)19-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9,15H2,1H3,(H,17,18)/t10-,13-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid?
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid is sourced from PubChem (CID 70073990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).