[(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium

C10H22N3O3+ — CID 145125415

IUPAC[(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium
SMILESCN[C@@H](CCCCNC(=O)CCN)C(=O)[OH2+]
InChIInChI=1S/C10H21N3O3/c1-12-8(10(15)16)4-2-3-7-13-9(14)5-6-11/h8,12H,2-7,11H2,1H3,(H,13,14)(H,15,16)/p+1/t8-/m0/s1
InChIKeyYJCBVHQLDFLPOJ-QMMMGPOBSA-O
MW232.30 g/mol
LogP-1.54
Rot. Bonds9

About [(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium

[(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium (PubChem CID 145125415) has the molecular formula C10H22N3O3+ and a molecular weight of 232.30 g/mol. Its IUPAC name is [(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium.

Molecular Properties

Compound Name[(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium
PubChem CID145125415
Molecular FormulaC10H22N3O3+
Molecular Weight232.30 g/mol
Exact Mass232.17
IUPAC Name[(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium
SMILESCN[C@@H](CCCCNC(=O)CCN)C(=O)[OH2+]
InChIInChI=1S/C10H21N3O3/c1-12-8(10(15)16)4-2-3-7-13-9(14)5-6-11/h8,12H,2-7,11H2,1H3,(H,13,14)(H,15,16)/p+1/t8-/m0/s1
InChIKeyYJCBVHQLDFLPOJ-QMMMGPOBSA-O
XLogP-1.54
TPSA107.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(5-methylhexylamino)-2-oxoethyl]propanamide;propan-1-amine
CID 171639588
methyl (2S)-2-(methylamino)-6-(4-sulfanylbutanoylamino)hexanoate
CID 58895159
N-[6-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexyl]dodecanamide
CID 174243658
N-[6-(heptylamino)-5-(methylamino)-6-oxohexyl]hexadecanamide
CID 162524665
N-(2-aminoethyl)-7-methyloctanamide
CID 145373236
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
methyl 6-acetamido-2-(methylamino)hexanoate
CID 78438016
N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451
N-[5-(methylamino)-6-oxooctyl]hexadecanamide
CID 164856658
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
[[6-(hexanoylamino)-1-methoxy-1-oxohexan-2-yl]amino] 6-amino-2-(methylamino)hexanoate
CID 58660988

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium?
The IUPAC name of [(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium (CID 145125415) is [(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium.
What is the SMILES notation for [(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium?
The canonical SMILES for [(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium is CN[C@@H](CCCCNC(=O)CCN)C(=O)[OH2+].
What is the InChIKey of [(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium?
The InChIKey is YJCBVHQLDFLPOJ-QMMMGPOBSA-O. The full InChI is InChI=1S/C10H21N3O3/c1-12-8(10(15)16)4-2-3-7-13-9(14)5-6-11/h8,12H,2-7,11H2,1H3,(H,13,14)(H,15,16)/p+1/t8-/m0/s1.
What are the key properties of [(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium?
[(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium has a molecular weight of 232.30 g/mol, XLogP of -1.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-(3-aminopropanoylamino)-2-(methylamino)hexanoyl]oxidanium is sourced from PubChem (CID 145125415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).