(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid

C14H20O3 — CID 57188911

IUPAC(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
SMILESC[C@H](C(=O)O)[C@H](O)CCCCc1ccccc1
InChIInChI=1S/C14H20O3/c1-11(14(16)17)13(15)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3,(H,16,17)/t11-,13+/m0/s1
InChIKeyWIRFUWCDKFUNCW-WCQYABFASA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid

(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid (PubChem CID 57188911) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
PubChem CID57188911
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid
SMILESC[C@H](C(=O)O)[C@H](O)CCCCc1ccccc1
InChIInChI=1S/C14H20O3/c1-11(14(16)17)13(15)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3,(H,16,17)/t11-,13+/m0/s1
InChIKeyWIRFUWCDKFUNCW-WCQYABFASA-N
XLogP2.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-7-phenylheptan-3-ol
CID 10976646
2-(8-phenyloctyl)propanedioic acid
CID 20544236
7-phenyl-2-propan-2-ylheptanoic acid
CID 15660880
4-methyl-8-phenyloctan-3-ol
CID 114334468
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
2-methyl-7-phenylheptane-3,4-diol
CID 103456597
3-methyl-6-phenylhexan-2-one
CID 59396975
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
(4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one
CID 11042266
2,3-dimethyl-4-[methyl(4-phenylbutyl)amino]-4-oxobutanoic acid
CID 103497790
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
2-amino-7-phenylheptanoic acid
CID 85132413

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid (CID 57188911) is (2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid is C[C@H](C(=O)O)[C@H](O)CCCCc1ccccc1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid?
The InChIKey is WIRFUWCDKFUNCW-WCQYABFASA-N. The full InChI is InChI=1S/C14H20O3/c1-11(14(16)17)13(15)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3,(H,16,17)/t11-,13+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid?
(2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-methyl-7-phenylheptanoic acid is sourced from PubChem (CID 57188911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).