(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid

C12H13Cl2NO4S — CID 107822998

IUPAC(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(CSc1cc(Cl)ccc1Cl)N[C@H](CCO)C(=O)O
InChIInChI=1S/C12H13Cl2NO4S/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-/m1/s1
InChIKeyTUBDEYGXFMMFMH-SECBINFHSA-N
MW338.21 g/mol
LogP2.04
Rot. Bonds7

About (2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid

(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107822998) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is (2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
PubChem CID107822998
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(CSc1cc(Cl)ccc1Cl)N[C@H](CCO)C(=O)O
InChIInChI=1S/C12H13Cl2NO4S/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-/m1/s1
InChIKeyTUBDEYGXFMMFMH-SECBINFHSA-N
XLogP2.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid
CID 107144440
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43238522
2-(2,5-dichlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390208
(2S)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821669
(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822367
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821920
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
(2S)-2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822223
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822996
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63033407
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821775
4-hydroxy-2-[(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 61244401

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid (CID 107822998) is (2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid is O=C(CSc1cc(Cl)ccc1Cl)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is TUBDEYGXFMMFMH-SECBINFHSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/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-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid?
(2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 338.21 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).