(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid

C13H16ClNO5 — CID 107823155

IUPAC(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
SMILESCc1cc(OCC(=O)N[C@H](CCO)C(=O)O)ccc1Cl
InChIInChI=1S/C13H16ClNO5/c1-8-6-9(2-3-10(8)14)20-7-12(17)15-11(4-5-16)13(18)19/h2-3,6,11,16H,4-5,7H2,1H3,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyABJSFWZVWFEWHS-LLVKDONJSA-N
MW301.73 g/mol
LogP0.98
Rot. Bonds7

About (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid

(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107823155) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
PubChem CID107823155
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
SMILESCc1cc(OCC(=O)N[C@H](CCO)C(=O)O)ccc1Cl
InChIInChI=1S/C13H16ClNO5/c1-8-6-9(2-3-10(8)14)20-7-12(17)15-11(4-5-16)13(18)19/h2-3,6,11,16H,4-5,7H2,1H3,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyABJSFWZVWFEWHS-LLVKDONJSA-N
XLogP0.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822845
(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964843
(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822042
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
(2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 114004782
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 883675
2-(4-chloro-3-methylphenoxy)-N-(1-phenylethyl)acetamide
CID 2903059
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822760
(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822223
(2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 114004878
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 17404295
methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate
CID 9289599

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid (CID 107823155) is (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid is Cc1cc(OCC(=O)N[C@H](CCO)C(=O)O)ccc1Cl.
What is the InChIKey of (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is ABJSFWZVWFEWHS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-8-6-9(2-3-10(8)14)20-7-12(17)15-11(4-5-16)13(18)19/h2-3,6,11,16H,4-5,7H2,1H3,(H,15,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid?
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 301.73 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107823155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).