pentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid)

C18H41N9O16 — CID 18680457

IUPACpentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid)
SMILESNC(=O)CC(N)C(=O)O.NC(=O)CC(N)C(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O
InChIInChI=1S/2C4H8N2O3.5C2H5NO2/c2*5-2(4(8)9)1-3(6)7;5*3-1-2(4)5/h2*2H,1,5H2,(H2,6,7)(H,8,9);5*1,3H2,(H,4,5)
InChIKeyPREJSCQMFHBKMG-UHFFFAOYSA-N
MW639.57 g/mol
LogP-8.30
Rot. Bonds11

About pentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid)

pentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid) (PubChem CID 18680457) has the molecular formula C18H41N9O16 and a molecular weight of 639.57 g/mol. Its IUPAC name is pentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid).

Molecular Properties

Compound Namepentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid)
PubChem CID18680457
Molecular FormulaC18H41N9O16
Molecular Weight639.57 g/mol
Exact Mass639.27
IUPAC Namepentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid)
SMILESNC(=O)CC(N)C(=O)O.NC(=O)CC(N)C(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O
InChIInChI=1S/2C4H8N2O3.5C2H5NO2/c2*5-2(4(8)9)1-3(6)7;5*3-1-2(4)5/h2*2H,1,5H2,(H2,6,7)(H,8,9);5*1,3H2,(H,4,5)
InChIKeyPREJSCQMFHBKMG-UHFFFAOYSA-N
XLogP-8.30
TPSA529.42 Ų
H-Bond Donors16
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.57
LogP ≤ 5-8.30
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1016

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Related Compounds

tetrakis(2-aminoacetic acid);2,4-diamino-4-oxobutanoic acid
CID 21226082
hexakis(2-aminoacetic acid);2,4-diamino-4-oxobutanoic acid
CID 22648435
2-aminoacetamide;2-aminoacetic acid;2,4-diamino-4-oxobutanoic acid
CID 18676827
bis(2,4-diamino-4-oxobutanoic acid);palladium
CID 3531876
(2R)-2,4-diamino-4-oxobutanoic acid;hydrochloride
CID 135331136
(2S)-2-aminobutanedioic acid;azane;(2S)-2,4-diamino-4-oxobutanoic acid
CID 173165930
bis(2-aminoacetic acid);bis(2-aminobutanedioic acid)
CID 174810745
2-aminoacetic acid;2-aminobutanedioic acid
CID 18761839
magnesium;(2S)-2,4-diamino-4-oxobutanoic acid;hydride
CID 174719447
2-aminoethanol;2,4-diamino-4-oxobutanoic acid
CID 174977424
(2S)-2-aminopentanedioic acid;bis((2S)-2,4-diamino-4-oxobutanoic acid)
CID 87695022
2-aminobutanedioic acid;carbamic acid
CID 87364941

Frequently Asked Questions

What is the IUPAC name of pentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid)?
The IUPAC name of pentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid) (CID 18680457) is pentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid).
What is the SMILES notation for pentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid)?
The canonical SMILES for pentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid) is NC(=O)CC(N)C(=O)O.NC(=O)CC(N)C(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.NCC(=O)O.
What is the InChIKey of pentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid)?
The InChIKey is PREJSCQMFHBKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8N2O3.5C2H5NO2/c2*5-2(4(8)9)1-3(6)7;5*3-1-2(4)5/h2*2H,1,5H2,(H2,6,7)(H,8,9);5*1,3H2,(H,4,5).
What are the key properties of pentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid)?
pentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid) has a molecular weight of 639.57 g/mol, XLogP of -8.30, 11 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2-aminoacetic acid);bis(2,4-diamino-4-oxobutanoic acid) is sourced from PubChem (CID 18680457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).