(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid

C14H17Cl2NO3S — CID 107144440

IUPAC(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO3S/c1-2-3-4-11(14(19)20)17-13(18)8-21-12-7-9(15)5-6-10(12)16/h5-7,11H,2-4,8H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyJFMYIHCHLLEVRX-NSHDSACASA-N
MW350.27 g/mol
LogP3.85
Rot. Bonds8

About (2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid

(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid (PubChem CID 107144440) has the molecular formula C14H17Cl2NO3S and a molecular weight of 350.27 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid
PubChem CID107144440
Molecular FormulaC14H17Cl2NO3S
Molecular Weight350.27 g/mol
Exact Mass349.03
IUPAC Name(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO3S/c1-2-3-4-11(14(19)20)17-13(18)8-21-12-7-9(15)5-6-10(12)16/h5-7,11H,2-4,8H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1
InChIKeyJFMYIHCHLLEVRX-NSHDSACASA-N
XLogP3.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid (CID 107144440) is (2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)CSc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid?
The InChIKey is JFMYIHCHLLEVRX-NSHDSACASA-N. The full InChI is InChI=1S/C14H17Cl2NO3S/c1-2-3-4-11(14(19)20)17-13(18)8-21-12-7-9(15)5-6-10(12)16/h5-7,11H,2-4,8H2,1H3,(H,17,18)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid?
(2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid has a molecular weight of 350.27 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]hexanoic acid is sourced from PubChem (CID 107144440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).