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

C5H16N2O7S — CID 175762973

IUPAC(2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate
SMILESNCCC[C@H](N)C(=O)O.O.O=S(=O)(O)O
InChIInChI=1S/C5H12N2O2.H2O4S.H2O/c6-3-1-2-4(7)5(8)9;1-5(2,3)4;/h4H,1-3,6-7H2,(H,8,9);(H2,1,2,3,4);1H2/t4-;;/m0../s1
InChIKeyMINNQEMRNCEMKM-FHNDMYTFSA-N
MW248.26 g/mol
LogP-2.34
Rot. Bonds4

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

(2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate (PubChem CID 175762973) has the molecular formula C5H16N2O7S and a molecular weight of 248.26 g/mol. Its IUPAC name is (2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate.

Molecular Properties

Compound Name(2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate
PubChem CID175762973
Molecular FormulaC5H16N2O7S
Molecular Weight248.26 g/mol
Exact Mass248.07
IUPAC Name(2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate
SMILESNCCC[C@H](N)C(=O)O.O.O=S(=O)(O)O
InChIInChI=1S/C5H12N2O2.H2O4S.H2O/c6-3-1-2-4(7)5(8)9;1-5(2,3)4;/h4H,1-3,6-7H2,(H,8,9);(H2,1,2,3,4);1H2/t4-;;/m0../s1
InChIKeyMINNQEMRNCEMKM-FHNDMYTFSA-N
XLogP-2.34
TPSA195.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-2.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis((2S)-2,5-diaminopentanoic acid);sulfuric acid;hydrate
CID 131850163
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 (2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate?
The IUPAC name of (2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate (CID 175762973) is (2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate.
What is the SMILES notation for (2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate?
The canonical SMILES for (2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate is NCCC[C@H](N)C(=O)O.O.O=S(=O)(O)O.
What is the InChIKey of (2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate?
The InChIKey is MINNQEMRNCEMKM-FHNDMYTFSA-N. The full InChI is InChI=1S/C5H12N2O2.H2O4S.H2O/c6-3-1-2-4(7)5(8)9;1-5(2,3)4;/h4H,1-3,6-7H2,(H,8,9);(H2,1,2,3,4);1H2/t4-;;/m0../s1.
What are the key properties of (2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate?
(2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate has a molecular weight of 248.26 g/mol, XLogP of -2.34, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diaminopentanoic acid;sulfuric acid;hydrate is sourced from PubChem (CID 175762973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).