(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid

C7H14ClNO2S — CID 87113694

IUPAC(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
SMILESN[C@@H](CCSCCCCl)C(=O)O
InChIInChI=1S/C7H14ClNO2S/c8-3-1-4-12-5-2-6(9)7(10)11/h6H,1-5,9H2,(H,10,11)/t6-/m0/s1
InChIKeyGFHAOBCPSDLJIG-LURJTMIESA-N
MW211.71 g/mol
LogP1.15
Rot. Bonds7

About (2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid

(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid (PubChem CID 87113694) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is (2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
PubChem CID87113694
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Name(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
SMILESN[C@@H](CCSCCCCl)C(=O)O
InChIInChI=1S/C7H14ClNO2S/c8-3-1-4-12-5-2-6(9)7(10)11/h6H,1-5,9H2,(H,10,11)/t6-/m0/s1
InChIKeyGFHAOBCPSDLJIG-LURJTMIESA-N
XLogP1.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
6-(3-amino-3-carboxypropyl)sulfanylhexanoic acid
CID 11673234
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-amino-6-chlorohexanoic acid
CID 14059993
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
2-(3-amino-3-carboxypropyl)sulfanylethylazanium chloride
CID 53461459
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
(2S)-2-amino-4-chlorobutanoic acid;hydrochloride
CID 87716016
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid (CID 87113694) is (2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid is N[C@@H](CCSCCCCl)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid?
The InChIKey is GFHAOBCPSDLJIG-LURJTMIESA-N. The full InChI is InChI=1S/C7H14ClNO2S/c8-3-1-4-12-5-2-6(9)7(10)11/h6H,1-5,9H2,(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid?
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid has a molecular weight of 211.71 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid is sourced from PubChem (CID 87113694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).