2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid

C8H16N2O4S — CID 84556867

IUPAC2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)CSCCN)C(=O)O
InChIInChI=1S/C8H16N2O4S/c1-5(11)7(8(13)14)10-6(12)4-15-3-2-9/h5,7,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)
InChIKeyUXFTUYQXOGOUSI-UHFFFAOYSA-N
MW236.29 g/mol
LogP-1.37
Rot. Bonds7

About 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid

2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid (PubChem CID 84556867) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid
PubChem CID84556867
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)CSCCN)C(=O)O
InChIInChI=1S/C8H16N2O4S/c1-5(11)7(8(13)14)10-6(12)4-15-3-2-9/h5,7,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)
InChIKeyUXFTUYQXOGOUSI-UHFFFAOYSA-N
XLogP-1.37
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864
2-[(5-amino-4-methylpentanoyl)amino]-3-hydroxybutanoic acid
CID 82012633
(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 61137493
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18491430
2-acetamido-3-hydroxybutanoic acid;2-aminoacetic acid
CID 138543857
3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43238806
3-hydroxy-2-(3-methylpentanoylamino)butanoic acid
CID 114873567
(2S,3R)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]butanoyl]amino]-3-hydroxybutanoic acid
CID 175763034
2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 43356489
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18235518

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid (CID 84556867) is 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)CSCCN)C(=O)O.
What is the InChIKey of 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid?
The InChIKey is UXFTUYQXOGOUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-5(11)7(8(13)14)10-6(12)4-15-3-2-9/h5,7,11H,2-4,9H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid?
2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid has a molecular weight of 236.29 g/mol, XLogP of -1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 84556867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).