(4S)-4,7-diamino-2-(butylamino)heptan-3-one

C11H25N3O — CID 176659037

IUPAC(4S)-4,7-diamino-2-(butylamino)heptan-3-one
SMILESCCCCNC(C)C(=O)[C@@H](N)CCCN
InChIInChI=1S/C11H25N3O/c1-3-4-8-14-9(2)11(15)10(13)6-5-7-12/h9-10,14H,3-8,12-13H2,1-2H3/t9?,10-/m0/s1
InChIKeyIQUPKWWLKBWGRC-AXDSSHIGSA-N
MW215.34 g/mol
LogP0.40
Rot. Bonds9

About (4S)-4,7-diamino-2-(butylamino)heptan-3-one

(4S)-4,7-diamino-2-(butylamino)heptan-3-one (PubChem CID 176659037) has the molecular formula C11H25N3O and a molecular weight of 215.34 g/mol. Its IUPAC name is (4S)-4,7-diamino-2-(butylamino)heptan-3-one.

Molecular Properties

Compound Name(4S)-4,7-diamino-2-(butylamino)heptan-3-one
PubChem CID176659037
Molecular FormulaC11H25N3O
Molecular Weight215.34 g/mol
Exact Mass215.20
IUPAC Name(4S)-4,7-diamino-2-(butylamino)heptan-3-one
SMILESCCCCNC(C)C(=O)[C@@H](N)CCCN
InChIInChI=1S/C11H25N3O/c1-3-4-8-14-9(2)11(15)10(13)6-5-7-12/h9-10,14H,3-8,12-13H2,1-2H3/t9?,10-/m0/s1
InChIKeyIQUPKWWLKBWGRC-AXDSSHIGSA-N
XLogP0.40
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(N-(3-Aminopropyl)amino)heptan-2-one
CID 129689
7-[3-(Dimethylamino)propylamino]heptan-2-one
CID 14484877
7-[3-(Diethylamino)propylamino]heptan-2-one
CID 14484879
3-Amino-1-(cyclopropylamino)heptan-2-one
CID 10103872
1-[(2S)-pyrrolidin-2-yl]propan-1-one
CID 46863477
(3S)-3-Amino-1-(cyclopropylamino)heptan-2-one
CID 23647798
1-(Pyrrolidin-2-yl)propan-1-one
CID 15775374
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
1-Acetylspermine
CID 59119182
2-(Butylamino)cyclohexan-1-one
CID 67932928
3,6-Bis(3-aminopropylamino)-1,1,1-trifluorohexan-2-one
CID 140499526
6-[Methyl(2,2,2-trifluoroethyl)amino]-1-(propan-2-ylamino)hexan-2-one
CID 149552340

Frequently Asked Questions

What is the IUPAC name of (4S)-4,7-diamino-2-(butylamino)heptan-3-one?
The IUPAC name of (4S)-4,7-diamino-2-(butylamino)heptan-3-one (CID 176659037) is (4S)-4,7-diamino-2-(butylamino)heptan-3-one.
What is the SMILES notation for (4S)-4,7-diamino-2-(butylamino)heptan-3-one?
The canonical SMILES for (4S)-4,7-diamino-2-(butylamino)heptan-3-one is CCCCNC(C)C(=O)[C@@H](N)CCCN.
What is the InChIKey of (4S)-4,7-diamino-2-(butylamino)heptan-3-one?
The InChIKey is IQUPKWWLKBWGRC-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H25N3O/c1-3-4-8-14-9(2)11(15)10(13)6-5-7-12/h9-10,14H,3-8,12-13H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of (4S)-4,7-diamino-2-(butylamino)heptan-3-one?
(4S)-4,7-diamino-2-(butylamino)heptan-3-one has a molecular weight of 215.34 g/mol, XLogP of 0.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,7-diamino-2-(butylamino)heptan-3-one is sourced from PubChem (CID 176659037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).