(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid

C11H11Cl2NO4S — CID 22217276

IUPAC(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(COc1ccc(Cl)cc1Cl)N[C@@H](CS)C(=O)O
InChIInChI=1S/C11H11Cl2NO4S/c12-6-1-2-9(7(13)3-6)18-4-10(15)14-8(5-19)11(16)17/h1-3,8,19H,4-5H2,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyOGQRPYPRDBPVJC-QMMMGPOBSA-N
MW324.19 g/mol
LogP1.87
Rot. Bonds6

About (2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22217276) has the molecular formula C11H11Cl2NO4S and a molecular weight of 324.19 g/mol. Its IUPAC name is (2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid
PubChem CID22217276
Molecular FormulaC11H11Cl2NO4S
Molecular Weight324.19 g/mol
Exact Mass322.98
IUPAC Name(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid
SMILESO=C(COc1ccc(Cl)cc1Cl)N[C@@H](CS)C(=O)O
InChIInChI=1S/C11H11Cl2NO4S/c12-6-1-2-9(7(13)3-6)18-4-10(15)14-8(5-19)11(16)17/h1-3,8,19H,4-5H2,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyOGQRPYPRDBPVJC-QMMMGPOBSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 595733
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-ethylsulfonylbutanoic acid
CID 108755232
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid
CID 78910185
5-(diaminomethylideneamino)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]pentanoic acid
CID 595726
2-(2,4-dichlorophenoxy)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 94223668
2-(2,4-dichlorophenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 39086752
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 6961899
N-[(2S)-1-aminopropan-2-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 120508613
(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid
CID 112732976
(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822223
2-(2,4-dichlorophenoxy)-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 2095997
potassium 2-(2,4-dichlorophenoxy)-N-oxidoacetamide
CID 23697377

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid (CID 22217276) is (2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid is O=C(COc1ccc(Cl)cc1Cl)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is OGQRPYPRDBPVJC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11Cl2NO4S/c12-6-1-2-9(7(13)3-6)18-4-10(15)14-8(5-19)11(16)17/h1-3,8,19H,4-5H2,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 324.19 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22217276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).