(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid

C13H17NO4 — CID 57012608

IUPAC(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
SMILESCOc1cc(C[C@H](NC(C)=O)C(=O)O)ccc1C
InChIInChI=1S/C13H17NO4/c1-8-4-5-10(7-12(8)18-3)6-11(13(16)17)14-9(2)15/h4-5,7,11H,6H2,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyLFFJPBPEDQPUBT-NSHDSACASA-N
MW251.28 g/mol
LogP1.14
Rot. Bonds5

About (2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid

(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid (PubChem CID 57012608) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
PubChem CID57012608
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid
SMILESCOc1cc(C[C@H](NC(C)=O)C(=O)O)ccc1C
InChIInChI=1S/C13H17NO4/c1-8-4-5-10(7-12(8)18-3)6-11(13(16)17)14-9(2)15/h4-5,7,11H,6H2,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyLFFJPBPEDQPUBT-NSHDSACASA-N
XLogP1.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 54204153
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
(2R)-4-hydroxy-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]butanoic acid
CID 107822772
(2S)-4-amino-2-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63715216
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
dimethyl 2-[(3-methoxy-4-methylphenyl)methyl]propanedioate
CID 18626507
(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid
CID 15859153
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
2-acetamido-3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoic acid
CID 22398054
(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid
CID 11123649
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid (CID 57012608) is (2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid is COc1cc(C[C@H](NC(C)=O)C(=O)O)ccc1C.
What is the InChIKey of (2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid?
The InChIKey is LFFJPBPEDQPUBT-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-4-5-10(7-12(8)18-3)6-11(13(16)17)14-9(2)15/h4-5,7,11H,6H2,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid?
(2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(3-methoxy-4-methylphenyl)propanoic acid is sourced from PubChem (CID 57012608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).