4-acetyloxy-2-aminobutanoic acid;methanethiol

C7H15NO4S — CID 87646885

IUPAC4-acetyloxy-2-aminobutanoic acid;methanethiol
SMILESCC(=O)OCCC(N)C(=O)O.CS
InChIInChI=1S/C6H11NO4.CH4S/c1-4(8)11-3-2-5(7)6(9)10;1-2/h5H,2-3,7H2,1H3,(H,9,10);2H,1H3
InChIKeyCARYKTQQEMRYBN-UHFFFAOYSA-N
MW209.27 g/mol
LogP-0.10
Rot. Bonds4

About 4-acetyloxy-2-aminobutanoic acid;methanethiol

4-acetyloxy-2-aminobutanoic acid;methanethiol (PubChem CID 87646885) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 4-acetyloxy-2-aminobutanoic acid;methanethiol.

Molecular Properties

Compound Name4-acetyloxy-2-aminobutanoic acid;methanethiol
PubChem CID87646885
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name4-acetyloxy-2-aminobutanoic acid;methanethiol
SMILESCC(=O)OCCC(N)C(=O)O.CS
InChIInChI=1S/C6H11NO4.CH4S/c1-4(8)11-3-2-5(7)6(9)10;1-2/h5H,2-3,7H2,1H3,(H,9,10);2H,1H3
InChIKeyCARYKTQQEMRYBN-UHFFFAOYSA-N
XLogP-0.10
TPSA89.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-oxalooxybutanoic acid
CID 46173773
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
2-amino-4-(3-oxobutoxy)butanoic acid
CID 146272358
(2S)-2-amino-4-(propan-2-ylideneamino)oxybutanoic acid
CID 129083322
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2-amino-4-(2-bromoacetyl)oxybutanoic acid
CID 87990253
(2R)-2-amino-4-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 106702905
(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
CID 106702741
(2S)-2-amino-4-methylsulfanylbutanoic acid;methanethiol;hydroiodide
CID 122236767
(2S)-2-aminopentanedioic acid;ethyl acetate
CID 159299141
(2S)-2-amino-4-(2-methylpropoxy)butanoic acid
CID 103942646
2-amino-4-(3-carboxypropanoyloxy)butanoic acid
CID 954

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-2-aminobutanoic acid;methanethiol?
The IUPAC name of 4-acetyloxy-2-aminobutanoic acid;methanethiol (CID 87646885) is 4-acetyloxy-2-aminobutanoic acid;methanethiol.
What is the SMILES notation for 4-acetyloxy-2-aminobutanoic acid;methanethiol?
The canonical SMILES for 4-acetyloxy-2-aminobutanoic acid;methanethiol is CC(=O)OCCC(N)C(=O)O.CS.
What is the InChIKey of 4-acetyloxy-2-aminobutanoic acid;methanethiol?
The InChIKey is CARYKTQQEMRYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4.CH4S/c1-4(8)11-3-2-5(7)6(9)10;1-2/h5H,2-3,7H2,1H3,(H,9,10);2H,1H3.
What are the key properties of 4-acetyloxy-2-aminobutanoic acid;methanethiol?
4-acetyloxy-2-aminobutanoic acid;methanethiol has a molecular weight of 209.27 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-2-aminobutanoic acid;methanethiol is sourced from PubChem (CID 87646885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).