(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid

C14H19Cl2NO2S — CID 122099941

IUPAC(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCCSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C14H19Cl2NO2S/c1-3-9(2)13(14(18)19)17-6-7-20-12-8-10(15)4-5-11(12)16/h4-5,8-9,13,17H,3,6-7H2,1-2H3,(H,18,19)/t9-,13-/m0/s1
InChIKeyBHYDODGBAHMUMG-ZANVPECISA-N
MW336.28 g/mol
LogP4.17
Rot. Bonds8

About (2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid

(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid (PubChem CID 122099941) has the molecular formula C14H19Cl2NO2S and a molecular weight of 336.28 g/mol. Its IUPAC name is (2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
PubChem CID122099941
Molecular FormulaC14H19Cl2NO2S
Molecular Weight336.28 g/mol
Exact Mass335.05
IUPAC Name(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCCSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C14H19Cl2NO2S/c1-3-9(2)13(14(18)19)17-6-7-20-12-8-10(15)4-5-11(12)16/h4-5,8-9,13,17H,3,6-7H2,1-2H3,(H,18,19)/t9-,13-/m0/s1
InChIKeyBHYDODGBAHMUMG-ZANVPECISA-N
XLogP4.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid
CID 43468457
(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid
CID 83194055
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
CID 55026719
2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
CID 14259258
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63033407
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 61172556
(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100106
2-[3-(2,4-dichlorophenyl)propanoylamino]-3-methylpentanoic acid
CID 43356411
methyl 3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoate
CID 66115350
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(furan-2-yl)ethanamine
CID 22327625
3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid
CID 60833765

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid (CID 122099941) is (2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCCSc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of (2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid?
The InChIKey is BHYDODGBAHMUMG-ZANVPECISA-N. The full InChI is InChI=1S/C14H19Cl2NO2S/c1-3-9(2)13(14(18)19)17-6-7-20-12-8-10(15)4-5-11(12)16/h4-5,8-9,13,17H,3,6-7H2,1-2H3,(H,18,19)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid?
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid has a molecular weight of 336.28 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid is sourced from PubChem (CID 122099941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).