(2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one

C8H18N2O2 — CID 89424554

IUPAC(2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one
SMILESCC(C)C(=O)[C@@H](O)CNCCN
InChIInChI=1S/C8H18N2O2/c1-6(2)8(12)7(11)5-10-4-3-9/h6-7,10-11H,3-5,9H2,1-2H3/t7-/m0/s1
InChIKeyHSBJHXLESGNKHR-ZETCQYMHSA-N
MW174.24 g/mol
LogP-0.88
Rot. Bonds6

About (2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one

(2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one (PubChem CID 89424554) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one.

Molecular Properties

Compound Name(2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one
PubChem CID89424554
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name(2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one
SMILESCC(C)C(=O)[C@@H](O)CNCCN
InChIInChI=1S/C8H18N2O2/c1-6(2)8(12)7(11)5-10-4-3-9/h6-7,10-11H,3-5,9H2,1-2H3/t7-/m0/s1
InChIKeyHSBJHXLESGNKHR-ZETCQYMHSA-N
XLogP-0.88
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one 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

ethyl 3-(2-aminoethylamino)-2-methylpropanoate
CID 20551192
propan-2-yl 3-(2-aminoethylamino)-2-methylpropanoate
CID 20551228
N,N'-bis(2-aminoethyl)-2-methylpropane-1,3-diamine
CID 22075501
(2R)-3-(2-aminoethylamino)-2-methylpropan-1-ol
CID 58592003
7-amino-2,4-dimethylheptan-3-one
CID 116613359
6-amino-4-hydroxy-2-methylhexan-3-one;4-hydroxy-2-methylheptan-3-one;4-hydroxy-2-methyloctan-3-one
CID 158176020
1-(2-aminoethylamino)-4-[2-(2-aminoethylamino)ethylamino]butane-2,3-diol
CID 88677444
1-(2-aminoethylamino)propan-2-ol;4,5-diamino-4,5-bis(2-hydroxypropyl)octane-2,7-diol
CID 88740283
4-hydroxy-2-methyl-6-(methylamino)hexan-3-one
CID 88928528
2-methyl-3-(pentylamino)propanamide
CID 43312009
N'-(2-aminoethyl)ethane-1,2-diamine;ethaneperoxoic acid
CID 157318736
7-amino-4-hydroxy-2-methylheptan-3-one;1-amino-2-hydroxy-4-methylpentan-3-one;4-hydroxy-2-methylheptan-3-one;methane
CID 158878655

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one?
The IUPAC name of (2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one (CID 89424554) is (2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one.
What is the SMILES notation for (2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one?
The canonical SMILES for (2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one is CC(C)C(=O)[C@@H](O)CNCCN.
What is the InChIKey of (2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one?
The InChIKey is HSBJHXLESGNKHR-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-6(2)8(12)7(11)5-10-4-3-9/h6-7,10-11H,3-5,9H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one?
(2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one has a molecular weight of 174.24 g/mol, XLogP of -0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-aminoethylamino)-2-hydroxy-4-methylpentan-3-one is sourced from PubChem (CID 89424554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).