bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate

C10H28N4O9S — CID 131850163

IUPACbis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate
SMILESNCCC[C@H](N)C(=O)O.NCCC[C@H](N)C(=O)O.O.O=S(=O)(O)O
InChIInChI=1S/2C5H12N2O2.H2O4S.H2O/c2*6-3-1-2-4(7)5(8)9;1-5(2,3)4;/h2*4H,1-3,6-7H2,(H,8,9);(H2,1,2,3,4);1H2/t2*4-;;/m00../s1
InChIKeyMPMQXWUBQGMGEL-UCQVOLLVSA-N
MW380.42 g/mol
LogP-3.20
Rot. Bonds8

About bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate

bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate (PubChem CID 131850163) has the molecular formula C10H28N4O9S and a molecular weight of 380.42 g/mol. Its IUPAC name is bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate.

Molecular Properties

Compound Namebis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate
PubChem CID131850163
Molecular FormulaC10H28N4O9S
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Namebis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate
SMILESNCCC[C@H](N)C(=O)O.NCCC[C@H](N)C(=O)O.O.O=S(=O)(O)O
InChIInChI=1S/2C5H12N2O2.H2O4S.H2O/c2*6-3-1-2-4(7)5(8)9;1-5(2,3)4;/h2*4H,1-3,6-7H2,(H,8,9);(H2,1,2,3,4);1H2/t2*4-;;/m00../s1
InChIKeyMPMQXWUBQGMGEL-UCQVOLLVSA-N
XLogP-3.20
TPSA284.78 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 5-3.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate
CID 175762973
zinc 2,5-diaminopentanoic acid
CID 56838280
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
cerium;(2R)-2,5-diaminopentanoic acid
CID 175036694
bis((2R)-2,5-diaminopentanoic acid);formaldehyde
CID 174922370
carbamic acid;2,5-diaminopentanoic acid
CID 22153959
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
(2S)-2,5-diaminopentanoic acid;methanol
CID 87528483
(2S)-2,6-diaminohexanoic acid;hydrogen sulfate
CID 10377113
2,5-diaminopentanoic acid;ethane-1,2-diol
CID 174654889
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate?
The IUPAC name of bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate (CID 131850163) is bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate.
What is the SMILES notation for bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate?
The canonical SMILES for bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate is NCCC[C@H](N)C(=O)O.NCCC[C@H](N)C(=O)O.O.O=S(=O)(O)O.
What is the InChIKey of bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate?
The InChIKey is MPMQXWUBQGMGEL-UCQVOLLVSA-N. The full InChI is InChI=1S/2C5H12N2O2.H2O4S.H2O/c2*6-3-1-2-4(7)5(8)9;1-5(2,3)4;/h2*4H,1-3,6-7H2,(H,8,9);(H2,1,2,3,4);1H2/t2*4-;;/m00../s1.
What are the key properties of bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate?
bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate has a molecular weight of 380.42 g/mol, XLogP of -3.20, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate is sourced from PubChem (CID 131850163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).