(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid

C15H22O3 — CID 125467992

IUPAC(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid
SMILESCCCOc1cccc([C@@H](CC)[C@H](C)C(=O)O)c1
InChIInChI=1S/C15H22O3/c1-4-9-18-13-8-6-7-12(10-13)14(5-2)11(3)15(16)17/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,16,17)/t11-,14-/m0/s1
InChIKeyQULSUNFOXNDNOA-FZMZJTMJSA-N
MW250.34 g/mol
LogP3.69
Rot. Bonds7

About (2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid

(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid (PubChem CID 125467992) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid
PubChem CID125467992
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid
SMILESCCCOc1cccc([C@@H](CC)[C@H](C)C(=O)O)c1
InChIInChI=1S/C15H22O3/c1-4-9-18-13-8-6-7-12(10-13)14(5-2)11(3)15(16)17/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,16,17)/t11-,14-/m0/s1
InChIKeyQULSUNFOXNDNOA-FZMZJTMJSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-3-(3-butoxyphenyl)-2-methylpentanoic acid
CID 125467581
(2R,3R)-2-methyl-3-(3-pentoxyphenyl)pentanoic acid
CID 125467953
(2R,3R)-2-methyl-3-[3-(2-methylpropoxy)phenyl]pentanoic acid
CID 125468008
2-(3-propoxyphenyl)butanoic acid
CID 54432962
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
4-amino-3-(3-propoxyphenyl)pentan-1-ol
CID 66092391
2-(3-ethoxyphenyl)-2-propoxyacetic acid
CID 83224813
2-(3-hydroxypropoxy)-2-(3-propoxyphenyl)acetic acid
CID 103377987
methyl (2R,3R)-3-(3-methoxyphenyl)-2-methylpentanoate
CID 67298001
(1R)-1-(3-propoxyphenyl)ethane-1,2-diamine
CID 66516554
N-methyl-1-(3-propoxyphenyl)ethanamine
CID 43279892
N-methyl-1-(3-propoxyphenyl)propan-1-amine
CID 114979549

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid?
The IUPAC name of (2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid (CID 125467992) is (2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid.
What is the SMILES notation for (2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid?
The canonical SMILES for (2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid is CCCOc1cccc([C@@H](CC)[C@H](C)C(=O)O)c1.
What is the InChIKey of (2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid?
The InChIKey is QULSUNFOXNDNOA-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H22O3/c1-4-9-18-13-8-6-7-12(10-13)14(5-2)11(3)15(16)17/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,16,17)/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid?
(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid is sourced from PubChem (CID 125467992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).