(2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid

C13H16ClNO5 — CID 104964891

IUPAC(2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C13H16ClNO5/c1-7(16)11(13(18)19)15-12(17)8(2)20-10-5-3-9(14)4-6-10/h3-8,11,16H,1-2H3,(H,15,17)(H,18,19)/t7-,8?,11+/m1/s1
InChIKeyDSRBTLCEGHYCAG-CKAYBYEFSA-N
MW301.73 g/mol
LogP1.06
Rot. Bonds6

About (2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid (PubChem CID 104964891) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is (2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid
PubChem CID104964891
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name(2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C13H16ClNO5/c1-7(16)11(13(18)19)15-12(17)8(2)20-10-5-3-9(14)4-6-10/h3-8,11,16H,1-2H3,(H,15,17)(H,18,19)/t7-,8?,11+/m1/s1
InChIKeyDSRBTLCEGHYCAG-CKAYBYEFSA-N
XLogP1.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-[2-(4-methoxyphenoxy)propanoylamino]butanoic acid
CID 104964890
3-hydroxy-2-[2-(4-methoxyphenoxy)propanoylamino]butanoic acid
CID 43353625
2-(4-chlorophenoxy)-N-(3-methylbutan-2-yl)propanamide
CID 133249921
(2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107834513
(2R)-2-(4-chlorophenoxy)-N-[(1R)-1-(4-chlorophenyl)ethyl]propanamide
CID 8751655
(2R)-2-(4-chlorophenoxy)-N-[(1R)-1-phenylethyl]propanamide
CID 2094690
(2R)-2-[2-(4-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107823311
2-(4-chlorophenoxy)-N-[(2R)-1-hydroxybutan-2-yl]propanamide
CID 103920103
(2R)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
CID 92921464
(2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
CID 92921466
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 43238753
(2R,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoic acid
CID 131860776

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid (CID 104964891) is (2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid is CC(Oc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is DSRBTLCEGHYCAG-CKAYBYEFSA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-7(16)11(13(18)19)15-12(17)8(2)20-10-5-3-9(14)4-6-10/h3-8,11,16H,1-2H3,(H,15,17)(H,18,19)/t7-,8?,11+/m1/s1.
What are the key properties of (2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 301.73 g/mol, XLogP of 1.06, 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-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).