(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid

C5H11NO3S — CID 87253525

IUPAC(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
SMILESN[C@H](CCSCO)C(=O)O
InChIInChI=1S/C5H11NO3S/c6-4(5(8)9)1-2-10-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m1/s1
InChIKeyWAYHNLGKMVZKIA-SCSAIBSYSA-N
MW165.21 g/mol
LogP-0.53
Rot. Bonds5

About (2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid

(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid (PubChem CID 87253525) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is (2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
PubChem CID87253525
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
SMILESN[C@H](CCSCO)C(=O)O
InChIInChI=1S/C5H11NO3S/c6-4(5(8)9)1-2-10-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m1/s1
InChIKeyWAYHNLGKMVZKIA-SCSAIBSYSA-N
XLogP-0.53
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-(3-amino-3-carboxypropyl)sulfanylethylazanium chloride
CID 53461459
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
(2S)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113694
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid?
The IUPAC name of (2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid (CID 87253525) is (2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid.
What is the SMILES notation for (2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid?
The canonical SMILES for (2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid is N[C@H](CCSCO)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid?
The InChIKey is WAYHNLGKMVZKIA-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H11NO3S/c6-4(5(8)9)1-2-10-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m1/s1.
What are the key properties of (2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid?
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid has a molecular weight of 165.21 g/mol, XLogP of -0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid is sourced from PubChem (CID 87253525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).