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

C11H16N4O6S2 — CID 88584896

IUPAC2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CS)C(=O)N(CC(=O)O)N=C=S)C(=O)O
InChIInChI=1S/C11H16N4O6S2/c12-6(11(20)21)1-2-8(16)14-7(4-22)10(19)15(13-5-23)3-9(17)18/h6-7,22H,1-4,12H2,(H,14,16)(H,17,18)(H,20,21)
InChIKeyKVCLGBBVJXFTMR-UHFFFAOYSA-N
MW364.41 g/mol
LogP-1.48
Rot. Bonds10

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

2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 88584896) has the molecular formula C11H16N4O6S2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID88584896
Molecular FormulaC11H16N4O6S2
Molecular Weight364.41 g/mol
Exact Mass364.05
IUPAC Name2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNC(CCC(=O)NC(CS)C(=O)N(CC(=O)O)N=C=S)C(=O)O
InChIInChI=1S/C11H16N4O6S2/c12-6(11(20)21)1-2-8(16)14-7(4-22)10(19)15(13-5-23)3-9(17)18/h6-7,22H,1-4,12H2,(H,14,16)(H,17,18)(H,20,21)
InChIKeyKVCLGBBVJXFTMR-UHFFFAOYSA-N
XLogP-1.48
TPSA162.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-[[1-[carboxymethyl(nitroso)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54131427
2-amino-5-[[1-[amino(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 87838703
2-amino-5-[[1-[carboxymethyl(cyano)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 121320709
2-amino-5-[[1-[butanoyl(carboxymethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 54188024
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-aminoacetic acid;(2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 22872019
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
CID 157487593
CID 157487593
CID 158170006
CID 158170006
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 88584896) is 2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CS)C(=O)N(CC(=O)O)N=C=S)C(=O)O.
What is the InChIKey of 2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KVCLGBBVJXFTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O6S2/c12-6(11(20)21)1-2-8(16)14-7(4-22)10(19)15(13-5-23)3-9(17)18/h6-7,22H,1-4,12H2,(H,14,16)(H,17,18)(H,20,21).
What are the key properties of 2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 364.41 g/mol, XLogP of -1.48, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-[carboxymethyl(isothiocyanato)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88584896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).