(2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid

C14H19NO5 — CID 104964954

IUPAC(2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESCc1cccc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1C
InChIInChI=1S/C14H19NO5/c1-8-5-4-6-11(9(8)2)20-7-12(17)15-13(10(3)16)14(18)19/h4-6,10,13,16H,7H2,1-3H3,(H,15,17)(H,18,19)/t10-,13+/m1/s1
InChIKeyXTPDCDGRWMKSKZ-MFKMUULPSA-N
MW281.31 g/mol
LogP0.63
Rot. Bonds6

About (2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 104964954) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
PubChem CID104964954
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
SMILESCc1cccc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1C
InChIInChI=1S/C14H19NO5/c1-8-5-4-6-11(9(8)2)20-7-12(17)15-13(10(3)16)14(18)19/h4-6,10,13,16H,7H2,1-3H3,(H,15,17)(H,18,19)/t10-,13+/m1/s1
InChIKeyXTPDCDGRWMKSKZ-MFKMUULPSA-N
XLogP0.63
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoic acid
CID 9156872
3-hydroxy-2-[[2-(2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 43238739
2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 43357623
2-(2,3-dimethylphenoxy)-N-(1-phenylethyl)acetamide
CID 19172570
N-[(2R)-butan-2-yl]-2-(2,3-dimethylphenoxy)acetamide
CID 728123
2-(2,3-dimethylphenoxy)-N-pentan-2-ylacetamide
CID 50945244
(2S)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]propanoate
CID 9156871
2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 119170393
(2S,3R)-2-[[2-(2-cyanophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104965105
5-[[2-(2,3-dimethylphenoxy)acetyl]amino]hexanoic acid
CID 82845745
2-(2,3-dimethylphenoxy)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 132650068
2-(2,3-dimethylphenoxy)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 132651176

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid (CID 104964954) is (2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid is Cc1cccc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1C.
What is the InChIKey of (2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is XTPDCDGRWMKSKZ-MFKMUULPSA-N. The full InChI is InChI=1S/C14H19NO5/c1-8-5-4-6-11(9(8)2)20-7-12(17)15-13(10(3)16)14(18)19/h4-6,10,13,16H,7H2,1-3H3,(H,15,17)(H,18,19)/t10-,13+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).