2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C20H41N7O13 — CID 174564034

IUPAC2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNC(N)=NCCCC(N)C(=O)O.NCC(=O)O.NCCCCC(N)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H14N4O2.C6H14N2O2.C6H8O7.C2H5NO2/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3-5(8)6(9)10;7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2(4)5/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);5H,1-4,7-8H2,(H,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1,3H2,(H,4,5)
InChIKeyIUGCUWYTDZKZSL-UHFFFAOYSA-N
MW587.58 g/mol
LogP-4.24
Rot. Bonds16

About 2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 174564034) has the molecular formula C20H41N7O13 and a molecular weight of 587.58 g/mol. Its IUPAC name is 2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID174564034
Molecular FormulaC20H41N7O13
Molecular Weight587.58 g/mol
Exact Mass587.28
IUPAC Name2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNC(N)=NCCCC(N)C(=O)O.NCC(=O)O.NCCCCC(N)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H14N4O2.C6H14N2O2.C6H8O7.C2H5NO2/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3-5(8)6(9)10;7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2(4)5/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);5H,1-4,7-8H2,(H,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1,3H2,(H,4,5)
InChIKeyIUGCUWYTDZKZSL-UHFFFAOYSA-N
XLogP-4.24
TPSA412.51 Ų
H-Bond Donors13
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 5-4.24
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1012

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-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-sulfanylpropanoic acid;tris(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 175006848
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22328371
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid
CID 173329365
bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 18362551
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2,4-diaminobutanoic acid
CID 122439105
2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid
CID 121440262
tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+)
CID 173057633
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopentanedioic acid
CID 23618275
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591

Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 174564034) is 2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is NC(N)=NCCCC(N)C(=O)O.NCC(=O)O.NCCCCC(N)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is IUGCUWYTDZKZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O2.C6H14N2O2.C6H8O7.C2H5NO2/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3-5(8)6(9)10;7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2(4)5/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);5H,1-4,7-8H2,(H,9,10);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 587.58 g/mol, XLogP of -4.24, 16 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174564034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).