tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid)

C56H106N18O32S2 — CID 173216805

About tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid)

tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid) (PubChem CID 173216805) has the molecular formula C56H106N18O32S2 and a molecular weight of 1607.69 g/mol. Its IUPAC name is tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid).

Molecular Properties

• Compound Name: tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid)
• PubChem CID: 173216805
• Molecular Formula: C56H106N18O32S2
• Molecular Weight: 1607.69 g/mol
• Exact Mass: 1606.67
• IUPAC Name: tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid)
• SMILES: C[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CS)C(=O)O.N[C@@H](CS)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1
• InChI: InChI=1S/C9H11NO3.C6H9N3O2.3C5H9NO2.2C4H8N2O3.C3H7NO3.2C3H7NO2S.C3H7NO2.3C2H5NO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;7-5(6(10)11)1-4-2-8-3-9-4;3*7-5(8)4-2-1-3-6-4;2*5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7;2*4-2(1-7)3(5)6;1-2(4)3(5)6;3*3-1-2(4)5/h1-4,8,11H,5,10H2,(H,12,13);2-3,5H,1,7H2,(H,8,9)(H,10,11);3*4,6H,1-3H2,(H,7,8);2*2H,1,5H2,(H2,6,7)(H,8,9);2,5H,1,4H2,(H,6,7);2*2,7H,1,4H2,(H,5,6);2H,4H2,1H3,(H,5,6);3*1,3H2,(H,4,5)/t8-;5-;3*4-;6*2-;;;/m00000000000.../s1
• InChIKey: LGWXQDBTRKMNAK-ZGVKPEFVSA-N
• XLogP: -10.72
• TPSA: 999.83 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.69
LogP ≤ 5	-10.72
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid)?

The IUPAC name of tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid) (CID 173216805) is tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid).

What is the SMILES notation for tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid)?

The canonical SMILES for tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid) is C[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.N[C@@H](CO)C(=O)O.N[C@@H](CS)C(=O)O.N[C@@H](CS)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1.O=C(O)[C@@H]1CCCN1.

What is the InChIKey of tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid)?

The InChIKey is LGWXQDBTRKMNAK-ZGVKPEFVSA-N. The full InChI is InChI=1S/C9H11NO3.C6H9N3O2.3C5H9NO2.2C4H8N2O3.C3H7NO3.2C3H7NO2S.C3H7NO2.3C2H5NO2/c10-8(9(12)13)5-6-1-3-7(11)4-2-6;7-5(6(10)11)1-4-2-8-3-9-4;3*7-5(8)4-2-1-3-6-4;2*5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7;2*4-2(1-7)3(5)6;1-2(4)3(5)6;3*3-1-2(4)5/h1-4,8,11H,5,10H2,(H,12,13);2-3,5H,1,7H2,(H,8,9)(H,10,11);3*4,6H,1-3H2,(H,7,8);2*2H,1,5H2,(H2,6,7)(H,8,9);2,5H,1,4H2,(H,6,7);2*2,7H,1,4H2,(H,5,6);2H,4H2,1H3,(H,5,6);3*1,3H2,(H,4,5)/t8-;5-;3*4-;6*2-;;;/m00000000000.../s1.

What are the key properties of tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid)?

tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid) has a molecular weight of 1607.69 g/mol, XLogP of -10.72, 25 rotatable bonds, 35 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-aminoacetic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-aminopropanoic acid;bis((2R)-2-amino-3-sulfanylpropanoic acid);bis((2S)-2,4-diamino-4-oxobutanoic acid);tris((2S)-pyrrolidine-2-carboxylic acid) is sourced from PubChem (CID 173216805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).