(2S)-2,5,5-triaminohexanoic acid

C6H15N3O2 — CID 178040033

IUPAC(2S)-2,5,5-triaminohexanoic acid
SMILESCC(N)(N)CC[C@H](N)C(=O)O
InChIInChI=1S/C6H15N3O2/c1-6(8,9)3-2-4(7)5(10)11/h4H,2-3,7-9H2,1H3,(H,10,11)/t4-/m0/s1
InChIKeyZBRBIWLHGPHQLE-BYPYZUCNSA-N
MW161.21 g/mol
LogP-1.19
Rot. Bonds4

About (2S)-2,5,5-triaminohexanoic acid

(2S)-2,5,5-triaminohexanoic acid (PubChem CID 178040033) has the molecular formula C6H15N3O2 and a molecular weight of 161.21 g/mol. Its IUPAC name is (2S)-2,5,5-triaminohexanoic acid.

Molecular Properties

Compound Name(2S)-2,5,5-triaminohexanoic acid
PubChem CID178040033
Molecular FormulaC6H15N3O2
Molecular Weight161.21 g/mol
Exact Mass161.12
IUPAC Name(2S)-2,5,5-triaminohexanoic acid
SMILESCC(N)(N)CC[C@H](N)C(=O)O
InChIInChI=1S/C6H15N3O2/c1-6(8,9)3-2-4(7)5(10)11/h4H,2-3,7-9H2,1H3,(H,10,11)/t4-/m0/s1
InChIKeyZBRBIWLHGPHQLE-BYPYZUCNSA-N
XLogP-1.19
TPSA115.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2,5,5-triaminohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-5,5,5-trichloropentanoic acid
CID 118546374
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2S)-2,4-diamino-4-methylpentanoic acid
CID 54315966
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383
2-amino-5,5-difluoroheptanoic acid;hydrochloride
CID 87211692
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
2,6-diamino-6-methyl-5,7-dioxoheptanoic acid
CID 173288800
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5,5-triaminohexanoic acid?
The IUPAC name of (2S)-2,5,5-triaminohexanoic acid (CID 178040033) is (2S)-2,5,5-triaminohexanoic acid.
What is the SMILES notation for (2S)-2,5,5-triaminohexanoic acid?
The canonical SMILES for (2S)-2,5,5-triaminohexanoic acid is CC(N)(N)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,5,5-triaminohexanoic acid?
The InChIKey is ZBRBIWLHGPHQLE-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H15N3O2/c1-6(8,9)3-2-4(7)5(10)11/h4H,2-3,7-9H2,1H3,(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-2,5,5-triaminohexanoic acid?
(2S)-2,5,5-triaminohexanoic acid has a molecular weight of 161.21 g/mol, XLogP of -1.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5,5-triaminohexanoic acid is sourced from PubChem (CID 178040033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).