(2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate

C12H25N3O6 — CID 87324443

IUPAC(2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(O)CC(=O)[O-].NC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C7H15NO3.C5H10N2O3/c1-8(2,3)5-6(9)4-7(10)11;6-3(5(9)10)1-2-4(7)8/h6,9H,4-5H2,1-3H3;3H,1-2,6H2,(H2,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyHNNKABURFPGHBQ-HVDRVSQOSA-N
MW307.35 g/mol
LogP-3.14
Rot. Bonds8

About (2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate

(2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate (PubChem CID 87324443) has the molecular formula C12H25N3O6 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name(2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
PubChem CID87324443
Molecular FormulaC12H25N3O6
Molecular Weight307.35 g/mol
Exact Mass307.17
IUPAC Name(2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(O)CC(=O)[O-].NC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C7H15NO3.C5H10N2O3/c1-8(2,3)5-6(9)4-7(10)11;6-3(5(9)10)1-2-4(7)8/h6,9H,4-5H2,1-3H3;3H,1-2,6H2,(H2,7,8)(H,9,10)/t;3-/m.0/s1
InChIKeyHNNKABURFPGHBQ-HVDRVSQOSA-N
XLogP-3.14
TPSA166.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-3.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-aminopentanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 174390447
2,5-bis(15N)(azanyl)-5-oxopentanoic acid
CID 87103617
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
2,5-diamino-5-oxopentanoic acid
CID 738
dipotassium;(2S)-2-aminobutanedioate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 131716200
(2S)-2,6-diamino-6-oxohexanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 160740452
2,5-diamino-5-oxopentanoic acid;dihydrate
CID 174966770
aluminum 2,5-diamino-5-oxopentanoic acid
CID 20532187
2,5-diamino-5-oxopentanoic acid;dihydrochloride
CID 174895279
(2S)-2,5-diamino-5-oxopentanoic acid;gold
CID 87376233
sodium;(2S)-2,5-diamino-5-oxopentanoic acid;2-oxopropanoate
CID 87359463
CID 157413009
CID 157413009

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of (2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate (CID 87324443) is (2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for (2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for (2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(O)CC(=O)[O-].NC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is HNNKABURFPGHBQ-HVDRVSQOSA-N. The full InChI is InChI=1S/C7H15NO3.C5H10N2O3/c1-8(2,3)5-6(9)4-7(10)11;6-3(5(9)10)1-2-4(7)8/h6,9H,4-5H2,1-3H3;3H,1-2,6H2,(H2,7,8)(H,9,10)/t;3-/m.0/s1.
What are the key properties of (2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate?
(2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 307.35 g/mol, XLogP of -3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-5-oxopentanoic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 87324443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).