(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid

C16H23NO5 — CID 92927074

IUPAC(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
SMILESCOc1ccc(OCCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C16H23NO5/c1-11(2)10-14(16(19)20)17-15(18)8-9-22-13-6-4-12(21-3)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyBQKPKAVRBJWWBH-AWEZNQCLSA-N
MW309.36 g/mol
LogP2.08
Rot. Bonds9

About (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid

(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid (PubChem CID 92927074) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
PubChem CID92927074
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
SMILESCOc1ccc(OCCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1
InChIInChI=1S/C16H23NO5/c1-11(2)10-14(16(19)20)17-15(18)8-9-22-13-6-4-12(21-3)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyBQKPKAVRBJWWBH-AWEZNQCLSA-N
XLogP2.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927075
2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61137913
2-[3-(4-methoxyphenoxy)propanoylamino]pentanoic acid
CID 43630645
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136509
2-[[2-(4-butoxyphenoxy)acetyl]amino]-4-methylpentanoic acid
CID 4732780
2-[3-(3-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 43353303
(2R)-2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119363891
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 119188483
(2R)-4-methyl-2-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119363955
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
CID 119364270
N-(1-hydroxy-4-methylpentan-2-yl)-3-phenoxypropanamide
CID 61246616

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid (CID 92927074) is (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid is COc1ccc(OCCC(=O)N[C@@H](CC(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid?
The InChIKey is BQKPKAVRBJWWBH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO5/c1-11(2)10-14(16(19)20)17-15(18)8-9-22-13-6-4-12(21-3)5-7-13/h4-7,11,14H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid?
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 92927074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).