(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid

C12H13Cl2NO5 — CID 107822223

IUPAC(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(COc1cc(Cl)ccc1Cl)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H13Cl2NO5/c13-7-1-2-8(14)10(5-7)20-6-11(17)15-9(3-4-16)12(18)19/h1-2,5,9,16H,3-4,6H2,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyWRNLVNZWOGVOIE-VIFPVBQESA-N
MW322.14 g/mol
LogP1.32
Rot. Bonds7

About (2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107822223) has the molecular formula C12H13Cl2NO5 and a molecular weight of 322.14 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
PubChem CID107822223
Molecular FormulaC12H13Cl2NO5
Molecular Weight322.14 g/mol
Exact Mass321.02
IUPAC Name(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(COc1cc(Cl)ccc1Cl)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H13Cl2NO5/c13-7-1-2-8(14)10(5-7)20-6-11(17)15-9(3-4-16)12(18)19/h1-2,5,9,16H,3-4,6H2,(H,15,17)(H,18,19)/t9-/m0/s1
InChIKeyWRNLVNZWOGVOIE-VIFPVBQESA-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

(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]pentanoic acid
CID 107564359
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]hexanoic acid
CID 43469750
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
(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822042
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 595733
2-(2,5-dichlorophenoxy)-N-(4-hydroxy-2-methylbutyl)acetamide
CID 66109028
2-(2,5-dichlorophenoxy)-N-(2-hydroxy-1-phenylethyl)acetamide
CID 110931209
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107823155
(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822998
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid
CID 22217276
(2R)-4-hydroxy-2-[[2-(2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 107822898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid (CID 107822223) is (2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid is O=C(COc1cc(Cl)ccc1Cl)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is WRNLVNZWOGVOIE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13Cl2NO5/c13-7-1-2-8(14)10(5-7)20-6-11(17)15-9(3-4-16)12(18)19/h1-2,5,9,16H,3-4,6H2,(H,15,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic 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)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).