(2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid

C12H13Cl2NO5 — CID 107832849

IUPAC(2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
SMILESO=C(CCOc1ccc(Cl)c(Cl)c1)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H13Cl2NO5/c13-8-2-1-7(5-9(8)14)20-4-3-11(17)15-6-10(16)12(18)19/h1-2,5,10,16H,3-4,6H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyXBJRFSLFPLTNHV-JTQLQIEISA-N
MW322.14 g/mol
LogP1.32
Rot. Bonds7

About (2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid

(2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid (PubChem CID 107832849) has the molecular formula C12H13Cl2NO5 and a molecular weight of 322.14 g/mol. Its IUPAC name is (2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
PubChem CID107832849
Molecular FormulaC12H13Cl2NO5
Molecular Weight322.14 g/mol
Exact Mass321.02
IUPAC Name(2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid
SMILESO=C(CCOc1ccc(Cl)c(Cl)c1)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H13Cl2NO5/c13-8-2-1-7(5-9(8)14)20-4-3-11(17)15-6-10(16)12(18)19/h1-2,5,10,16H,3-4,6H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyXBJRFSLFPLTNHV-JTQLQIEISA-N
XLogP1.32
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81064443
3-[3-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66167434
2-[3-(3,4-dichlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 61242581
2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084815
3-(3,4-dichlorophenoxy)-N-(2-hydroxy-2-methylpropyl)propanamide
CID 65109633
3-(3,4-dichlorophenoxy)-N-[(3,5-difluorophenyl)methyl]propanamide
CID 55609644
3-(3,4-dichlorophenoxy)-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115877535
3-(3,4-dichlorophenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]propanamide
CID 55933060
3-(3,4-dichlorophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]propanamide
CID 107846232
3-(3-chlorophenoxy)-N-(2,3-dihydroxypropyl)propanamide
CID 66177946
3-(3,4-dichlorophenoxy)propylcarbamic acid
CID 89477736
(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 107833784

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid (CID 107832849) is (2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid is O=C(CCOc1ccc(Cl)c(Cl)c1)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid?
The InChIKey is XBJRFSLFPLTNHV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13Cl2NO5/c13-8-2-1-7(5-9(8)14)20-4-3-11(17)15-6-10(16)12(18)19/h1-2,5,10,16H,3-4,6H2,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid?
(2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid has a molecular weight of 322.14 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(3,4-dichlorophenoxy)propanoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107832849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).