2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C11H16N4O6S — CID 121320709

IUPAC2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESN#CN(CC(=O)O)C(=O)C(CS)NC(=O)CCC(N)C(=O)O
InChIInChI=1S/C11H16N4O6S/c12-5-15(3-9(17)18)10(19)7(4-22)14-8(16)2-1-6(13)11(20)21/h6-7,22H,1-4,13H2,(H,14,16)(H,17,18)(H,20,21)
InChIKeyLAYBKYJKMRNPIN-UHFFFAOYSA-N
MW332.34 g/mol
LogP-2.01
Rot. Bonds9

About 2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 121320709) has the molecular formula C11H16N4O6S and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID121320709
Molecular FormulaC11H16N4O6S
Molecular Weight332.34 g/mol
Exact Mass332.08
IUPAC Name2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESN#CN(CC(=O)O)C(=O)C(CS)NC(=O)CCC(N)C(=O)O
InChIInChI=1S/C11H16N4O6S/c12-5-15(3-9(17)18)10(19)7(4-22)14-8(16)2-1-6(13)11(20)21/h6-7,22H,1-4,13H2,(H,14,16)(H,17,18)(H,20,21)
InChIKeyLAYBKYJKMRNPIN-UHFFFAOYSA-N
XLogP-2.01
TPSA173.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 5-2.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[[1-[amino(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87838703
2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54131427
2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 88584896
2-amino-5-[[1-[carboxymethyl(phosphonomethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87462971
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54188024
2-aminoacetic acid;(2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 22872019
sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate
CID 166682389
2-amino-5-[[1-[carboxymethyl(diethoxyphosphorylmethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87481033
2-amino-5-[[1-[(4-bromophenyl)methyl-(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54105489
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
CID 158170006
CID 158170006

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 121320709) is 2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is N#CN(CC(=O)O)C(=O)C(CS)NC(=O)CCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is LAYBKYJKMRNPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O6S/c12-5-15(3-9(17)18)10(19)7(4-22)14-8(16)2-1-6(13)11(20)21/h6-7,22H,1-4,13H2,(H,14,16)(H,17,18)(H,20,21).
What are the key properties of 2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 332.34 g/mol, XLogP of -2.01, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 121320709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).