(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid

C16H23NO4 — CID 61136603

IUPAC(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCc1cccc(C)c1OCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C16H23NO4/c1-10(2)14(16(19)20)17-13(18)8-9-21-15-11(3)6-5-7-12(15)4/h5-7,10,14H,8-9H2,1-4H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyLVTJXMJZOQILAB-AWEZNQCLSA-N
MW293.36 g/mol
LogP2.30
Rot. Bonds7

About (2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid

(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid (PubChem CID 61136603) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
PubChem CID61136603
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
SMILESCc1cccc(C)c1OCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C16H23NO4/c1-10(2)14(16(19)20)17-13(18)8-9-21-15-11(3)6-5-7-12(15)4/h5-7,10,14H,8-9H2,1-4H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyLVTJXMJZOQILAB-AWEZNQCLSA-N
XLogP2.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084522
3-(2,6-dimethylphenoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 115283597
(2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107823695
(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 61137299
(2R)-3-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79011047
(2R)-2-[3-(2-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 92923984
(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136254
(2S)-2-[3-(4-methoxyphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136509
2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 43353996
2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid
CID 112508828
(2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 119359380
methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 40938621

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid (CID 61136603) is (2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid is Cc1cccc(C)c1OCCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid?
The InChIKey is LVTJXMJZOQILAB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10(2)14(16(19)20)17-13(18)8-9-21-15-11(3)6-5-7-12(15)4/h5-7,10,14H,8-9H2,1-4H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61136603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).