bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid

C14H31N7O10 — CID 18362551

IUPACbis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(CC(=O)O)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NCC(=O)O.NCC(=O)O
InChIInChI=1S/C6H14N4O2.C4H7NO4.2C2H5NO2/c7-4(5(11)12)2-1-3-10-6(8)9;5-2(4(8)9)1-3(6)7;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*1,3H2,(H,4,5)
InChIKeyFQJMMELDZQJBDH-UHFFFAOYSA-N
MW457.44 g/mol
LogP-4.62
Rot. Bonds10

About bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid

bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18362551) has the molecular formula C14H31N7O10 and a molecular weight of 457.44 g/mol. Its IUPAC name is bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Namebis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
PubChem CID18362551
Molecular FormulaC14H31N7O10
Molecular Weight457.44 g/mol
Exact Mass457.21
IUPAC Namebis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(CC(=O)O)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NCC(=O)O.NCC(=O)O
InChIInChI=1S/C6H14N4O2.C4H7NO4.2C2H5NO2/c7-4(5(11)12)2-1-3-10-6(8)9;5-2(4(8)9)1-3(6)7;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*1,3H2,(H,4,5)
InChIKeyFQJMMELDZQJBDH-UHFFFAOYSA-N
XLogP-4.62
TPSA354.98 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.44
LogP ≤ 5-4.62
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

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

2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22328371
(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid
CID 158816513
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
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)-2,4-diamino-4-oxobutanoic acid
CID 87308517
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid (CID 18362551) is bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid is NC(CC(=O)O)C(=O)O.NC(N)=NCCCC(N)C(=O)O.NCC(=O)O.NCC(=O)O.
What is the InChIKey of bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is FQJMMELDZQJBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O2.C4H7NO4.2C2H5NO2/c7-4(5(11)12)2-1-3-10-6(8)9;5-2(4(8)9)1-3(6)7;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*1,3H2,(H,4,5).
What are the key properties of bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid?
bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 457.44 g/mol, XLogP of -4.62, 10 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18362551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).