[2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium

C13H26N3O5+ — CID 18392229

IUPAC[2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C13H25N3O5/c1-8(14)12(19)15-9(2)13(20)21-10(6-11(17)18)7-16(3,4)5/h8-10H,6-7,14H2,1-5H3,(H-,15,17,18,19)/p+1/t8-,9-,10?/m0/s1
InChIKeyQOYIVUYAQCLSEY-XMCUXHSSSA-O
MW304.37 g/mol
LogP-1.07
Rot. Bonds8

About [2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium

[2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium (PubChem CID 18392229) has the molecular formula C13H26N3O5+ and a molecular weight of 304.37 g/mol. Its IUPAC name is [2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium
PubChem CID18392229
Molecular FormulaC13H26N3O5+
Molecular Weight304.37 g/mol
Exact Mass304.19
IUPAC Name[2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C13H25N3O5/c1-8(14)12(19)15-9(2)13(20)21-10(6-11(17)18)7-16(3,4)5/h8-10H,6-7,14H2,1-5H3,(H-,15,17,18,19)/p+1/t8-,9-,10?/m0/s1
InChIKeyQOYIVUYAQCLSEY-XMCUXHSSSA-O
XLogP-1.07
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium?
The IUPAC name of [2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium (CID 18392229) is [2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium.
What is the SMILES notation for [2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium?
The canonical SMILES for [2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium is C[C@H](N)C(=O)N[C@@H](C)C(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium?
The InChIKey is QOYIVUYAQCLSEY-XMCUXHSSSA-O. The full InChI is InChI=1S/C13H25N3O5/c1-8(14)12(19)15-9(2)13(20)21-10(6-11(17)18)7-16(3,4)5/h8-10H,6-7,14H2,1-5H3,(H-,15,17,18,19)/p+1/t8-,9-,10?/m0/s1.
What are the key properties of [2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium?
[2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium has a molecular weight of 304.37 g/mol, XLogP of -1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]oxy-3-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 18392229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).