(2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid

C13H17NO5 — CID 114004863

IUPAC(2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid
SMILESCc1ccccc1OCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H17NO5/c1-9-4-2-3-5-11(9)19-8-12(16)14-10(6-7-15)13(17)18/h2-5,10,15H,6-8H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyXCERZQPNIFALMS-JTQLQIEISA-N
MW267.28 g/mol
LogP0.33
Rot. Bonds7

About (2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid

(2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid (PubChem CID 114004863) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid
PubChem CID114004863
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid
SMILESCc1ccccc1OCC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H17NO5/c1-9-4-2-3-5-11(9)19-8-12(16)14-10(6-7-15)13(17)18/h2-5,10,15H,6-8H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyXCERZQPNIFALMS-JTQLQIEISA-N
XLogP0.33
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-hydroxy-2-[[2-(2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 107822898
2-[[2-(2-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61242926
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822760
potassium;hydride;2-[[(2S)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanoyl]amino]propanoic acid
CID 173234898
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 43357623
(2R)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]pentanoic acid
CID 107563000
N-(1-hydroxy-3-methoxypropan-2-yl)-2-(2-methylphenoxy)acetamide
CID 114078989
N-[(2S)-3-methylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 94223613
4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 62478591
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107823155
(2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid
CID 107563152
(2R)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822845

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid (CID 114004863) is (2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid is Cc1ccccc1OCC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid?
The InChIKey is XCERZQPNIFALMS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO5/c1-9-4-2-3-5-11(9)19-8-12(16)14-10(6-7-15)13(17)18/h2-5,10,15H,6-8H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid?
(2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 114004863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).