3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid

C9H21N3O3S — CID 118028387

IUPAC3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid
SMILESNCCCC[C@H](N)C(=O)NCCCS(=O)O
InChIInChI=1S/C9H21N3O3S/c10-5-2-1-4-8(11)9(13)12-6-3-7-16(14)15/h8H,1-7,10-11H2,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyZBQXEDRALXKGBP-QMMMGPOBSA-N
MW251.35 g/mol
LogP-0.83
Rot. Bonds9

About 3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid

3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid (PubChem CID 118028387) has the molecular formula C9H21N3O3S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid
PubChem CID118028387
Molecular FormulaC9H21N3O3S
Molecular Weight251.35 g/mol
Exact Mass251.13
IUPAC Name3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid
SMILESNCCCC[C@H](N)C(=O)NCCCS(=O)O
InChIInChI=1S/C9H21N3O3S/c10-5-2-1-4-8(11)9(13)12-6-3-7-16(14)15/h8H,1-7,10-11H2,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKeyZBQXEDRALXKGBP-QMMMGPOBSA-N
XLogP-0.83
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid?
The IUPAC name of 3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid (CID 118028387) is 3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid.
What is the SMILES notation for 3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid?
The canonical SMILES for 3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid is NCCCC[C@H](N)C(=O)NCCCS(=O)O.
What is the InChIKey of 3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid?
The InChIKey is ZBQXEDRALXKGBP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H21N3O3S/c10-5-2-1-4-8(11)9(13)12-6-3-7-16(14)15/h8H,1-7,10-11H2,(H,12,13)(H,14,15)/t8-/m0/s1.
What are the key properties of 3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid?
3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid has a molecular weight of 251.35 g/mol, XLogP of -0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2,6-diaminohexanoyl]amino]propane-1-sulfinic acid is sourced from PubChem (CID 118028387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).