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

C15H21NO5 — CID 61136509

IUPAC(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(OCCC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H21NO5/c1-10(2)14(15(18)19)16-13(17)8-9-21-12-6-4-11(20-3)5-7-12/h4-7,10,14H,8-9H2,1-3H3,(H,16,17)(H,18,19)/t14-/m0/s1
InChIKeyFBEYEJINXPIVIK-AWEZNQCLSA-N
MW295.33 g/mol
LogP1.69
Rot. Bonds8

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

(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 61136509) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID61136509
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(OCCC(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H21NO5/c1-10(2)14(15(18)19)16-13(17)8-9-21-12-6-4-11(20-3)5-7-12/h4-7,10,14H,8-9H2,1-3H3,(H,16,17)(H,18,19)/t14-/m0/s1
InChIKeyFBEYEJINXPIVIK-AWEZNQCLSA-N
XLogP1.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927074
(2R)-2-[3-(2-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 92923984
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
CID 94966651
(2R)-2-[3-(4-methoxyphenoxy)propanoylamino]-4-methylpentanoic acid
CID 92927075
2-[3-(4-methoxyphenoxy)propanoylamino]pentanoic acid
CID 43630645
3-methyl-2-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]butanoic acid
CID 119348424
(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136254
(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61172016
(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136603
(2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 119359380
(2R)-2-[2-(4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 119369486
2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 43353996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid (CID 61136509) is (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid is COc1ccc(OCCC(=O)N[C@H](C(=O)O)C(C)C)cc1.
What is the InChIKey of (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is FBEYEJINXPIVIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO5/c1-10(2)14(15(18)19)16-13(17)8-9-21-12-6-4-11(20-3)5-7-12/h4-7,10,14H,8-9H2,1-3H3,(H,16,17)(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.69, 8 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]-3-methylbutanoic acid is sourced from PubChem (CID 61136509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).