3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride

C14H26ClN3O6 — CID 88732766

IUPAC3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.Cl
InChIInChI=1S/C14H25N3O6.ClH/c1-9(18)16-11(5-6-12(15)19)14(22)23-10(7-13(20)21)8-17(2,3)4;/h10-11H,5-8H2,1-4H3,(H3-,15,16,18,19,20,21);1H/t10?,11-;/m0./s1
InChIKeyMQYSSPMUBDBKPI-GQNCZFCYSA-N
MW367.83 g/mol
LogP-2.06
Rot. Bonds10

About 3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride

3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride (PubChem CID 88732766) has the molecular formula C14H26ClN3O6 and a molecular weight of 367.83 g/mol. Its IUPAC name is 3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride.

Molecular Properties

Compound Name3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride
PubChem CID88732766
Molecular FormulaC14H26ClN3O6
Molecular Weight367.83 g/mol
Exact Mass367.15
IUPAC Name3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.Cl
InChIInChI=1S/C14H25N3O6.ClH/c1-9(18)16-11(5-6-12(15)19)14(22)23-10(7-13(20)21)8-17(2,3)4;/h10-11H,5-8H2,1-4H3,(H3-,15,16,18,19,20,21);1H/t10?,11-;/m0./s1
InChIKeyMQYSSPMUBDBKPI-GQNCZFCYSA-N
XLogP-2.06
TPSA138.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 5-2.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The IUPAC name of 3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride (CID 88732766) is 3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride.
What is the SMILES notation for 3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The canonical SMILES for 3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride is CC(=O)N[C@@H](CCC(N)=O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C.Cl.
What is the InChIKey of 3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
The InChIKey is MQYSSPMUBDBKPI-GQNCZFCYSA-N. The full InChI is InChI=1S/C14H25N3O6.ClH/c1-9(18)16-11(5-6-12(15)19)14(22)23-10(7-13(20)21)8-17(2,3)4;/h10-11H,5-8H2,1-4H3,(H3-,15,16,18,19,20,21);1H/t10?,11-;/m0./s1.
What are the key properties of 3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride?
3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride has a molecular weight of 367.83 g/mol, XLogP of -2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]oxy-4-(trimethylazaniumyl)butanoate;hydrochloride is sourced from PubChem (CID 88732766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).