bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid

C20H45N9O15 — CID 173101339

IUPACbis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid
SMILESC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C6H14N4O2.C4H7NO4.C3H7NO3.C3H7NO2.2C2H5NO2/c7-4(5(11)12)2-1-3-10-6(8)9;5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7;1-2(4)3(5)6;2*3-1-2(4)5/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2H,1,5H2,(H,6,7)(H,8,9);2,5H,1,4H2,(H,6,7);2H,4H2,1H3,(H,5,6);2*1,3H2,(H,4,5)/t4-;3*2-;;/m0000../s1
InChIKeyUWMHCNKHARJSKN-FZJNTSFHSA-N
MW651.63 g/mol
LogP-6.81
Rot. Bonds13

About bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid

bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid (PubChem CID 173101339) has the molecular formula C20H45N9O15 and a molecular weight of 651.63 g/mol. Its IUPAC name is bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid.

Molecular Properties

Compound Namebis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid
PubChem CID173101339
Molecular FormulaC20H45N9O15
Molecular Weight651.63 g/mol
Exact Mass651.30
IUPAC Namebis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid
SMILESC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CO)C(=O)O
InChIInChI=1S/C6H14N4O2.C4H7NO4.C3H7NO3.C3H7NO2.2C2H5NO2/c7-4(5(11)12)2-1-3-10-6(8)9;5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7;1-2(4)3(5)6;2*3-1-2(4)5/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2H,1,5H2,(H,6,7)(H,8,9);2,5H,1,4H2,(H,6,7);2H,4H2,1H3,(H,5,6);2*1,3H2,(H,4,5)/t4-;3*2-;;/m0000../s1
InChIKeyUWMHCNKHARJSKN-FZJNTSFHSA-N
XLogP-6.81
TPSA501.85 Ų
H-Bond Donors16
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.63
LogP ≤ 5-6.81
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 18362551
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22328371
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;bis((2S)-2-amino-3-hydroxypropanoic acid)
CID 158065697
(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid
CID 158816513
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid
CID 3081032
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethane-1,2-diol
CID 155169115
bis(2-aminoacetic acid);bis(2-aminobutanedioic acid);bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-aminoethanethiol;2-aminopentanedioic acid
CID 174668018
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid
CID 173329365
(2S)-2-aminobutanedioic acid;tris((2S)-2-amino-3-hydroxypropanoic acid);(2S)-2-aminopropanoic acid
CID 173370164
octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)
CID 173449428
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);bis((2S)-2-amino-4-methylpentanoic acid)
CID 173168224

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid?
The IUPAC name of bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid (CID 173101339) is bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid.
What is the SMILES notation for bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid?
The canonical SMILES for bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid is C[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.NCC(=O)O.NCC(=O)O.N[C@@H](CC(=O)O)C(=O)O.N[C@@H](CO)C(=O)O.
What is the InChIKey of bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid?
The InChIKey is UWMHCNKHARJSKN-FZJNTSFHSA-N. The full InChI is InChI=1S/C6H14N4O2.C4H7NO4.C3H7NO3.C3H7NO2.2C2H5NO2/c7-4(5(11)12)2-1-3-10-6(8)9;5-2(4(8)9)1-3(6)7;4-2(1-5)3(6)7;1-2(4)3(5)6;2*3-1-2(4)5/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2H,1,5H2,(H,6,7)(H,8,9);2,5H,1,4H2,(H,6,7);2H,4H2,1H3,(H,5,6);2*1,3H2,(H,4,5)/t4-;3*2-;;/m0000../s1.
What are the key properties of bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid?
bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid has a molecular weight of 651.63 g/mol, XLogP of -6.81, 13 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoacetic acid);(2S)-2-aminobutanedioic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid is sourced from PubChem (CID 173101339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).