2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid

C5H10N2O3S — CID 22342009

IUPAC2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid
SMILESNCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyMFBYPDKTAJXHNI-UHFFFAOYSA-N
MW178.21 g/mol
LogP-1.56
Rot. Bonds4

About 2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid

2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid (PubChem CID 22342009) has the molecular formula C5H10N2O3S and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid
PubChem CID22342009
Molecular FormulaC5H10N2O3S
Molecular Weight178.21 g/mol
Exact Mass178.04
IUPAC Name2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid
SMILESNCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyMFBYPDKTAJXHNI-UHFFFAOYSA-N
XLogP-1.56
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-aminoacetyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18486020
(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 134824593
2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-sulfanylpropanoic acid
CID 18220896
4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18220986
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-sulfanylpropanamide
CID 154978208
(2R)-2-[[(2R)-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 175781525
2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
CID 18486659
(2R)-2-[(2-hydroxyacetyl)amino]-3-sulfanylpropanoic acid
CID 87097577
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18492317
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18490116
(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 175756908
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18491179

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid (CID 22342009) is 2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid is NCC(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is MFBYPDKTAJXHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O3S/c6-1-4(8)7-3(2-11)5(9)10/h3,11H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid?
2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 178.21 g/mol, XLogP of -1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminoacetyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22342009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).