2-acetamido-4-(carboxymethylsulfanyl)butanoic acid

C8H13NO5S — CID 19959632

IUPAC2-acetamido-4-(carboxymethylsulfanyl)butanoic acid
SMILESCC(=O)NC(CCSCC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO5S/c1-5(10)9-6(8(13)14)2-3-15-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyIFHAMTJNLDFVPU-UHFFFAOYSA-N
MW235.26 g/mol
LogP-0.22
Rot. Bonds7

About 2-acetamido-4-(carboxymethylsulfanyl)butanoic acid

2-acetamido-4-(carboxymethylsulfanyl)butanoic acid (PubChem CID 19959632) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-acetamido-4-(carboxymethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-acetamido-4-(carboxymethylsulfanyl)butanoic acid
PubChem CID19959632
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name2-acetamido-4-(carboxymethylsulfanyl)butanoic acid
SMILESCC(=O)NC(CCSCC(=O)O)C(=O)O
InChIInChI=1S/C8H13NO5S/c1-5(10)9-6(8(13)14)2-3-15-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyIFHAMTJNLDFVPU-UHFFFAOYSA-N
XLogP-0.22
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2R)-2-acetamidopentanedioic acid
CID 161394708
CID 170843089
CID 170843089
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid
CID 113326445
2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid
CID 65458752
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
CID 78171764
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-(carboxymethylsulfanyl)butanoic acid?
The IUPAC name of 2-acetamido-4-(carboxymethylsulfanyl)butanoic acid (CID 19959632) is 2-acetamido-4-(carboxymethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-acetamido-4-(carboxymethylsulfanyl)butanoic acid?
The canonical SMILES for 2-acetamido-4-(carboxymethylsulfanyl)butanoic acid is CC(=O)NC(CCSCC(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-4-(carboxymethylsulfanyl)butanoic acid?
The InChIKey is IFHAMTJNLDFVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-5(10)9-6(8(13)14)2-3-15-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 2-acetamido-4-(carboxymethylsulfanyl)butanoic acid?
2-acetamido-4-(carboxymethylsulfanyl)butanoic acid has a molecular weight of 235.26 g/mol, XLogP of -0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-(carboxymethylsulfanyl)butanoic acid is sourced from PubChem (CID 19959632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).