(2S)-1,2-diaminopentan-3-one

C5H12N2O — CID 88560983

IUPAC(2S)-1,2-diaminopentan-3-one
SMILESCCC(=O)[C@@H](N)CN
InChIInChI=1S/C5H12N2O/c1-2-5(8)4(7)3-6/h4H,2-3,6-7H2,1H3/t4-/m0/s1
InChIKeyINAPOURPCSTLAV-BYPYZUCNSA-N
MW116.16 g/mol
LogP-0.75
Rot. Bonds3

About (2S)-1,2-diaminopentan-3-one

(2S)-1,2-diaminopentan-3-one (PubChem CID 88560983) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is (2S)-1,2-diaminopentan-3-one.

Molecular Properties

Compound Name(2S)-1,2-diaminopentan-3-one
PubChem CID88560983
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name(2S)-1,2-diaminopentan-3-one
SMILESCCC(=O)[C@@H](N)CN
InChIInChI=1S/C5H12N2O/c1-2-5(8)4(7)3-6/h4H,2-3,6-7H2,1H3/t4-/m0/s1
InChIKeyINAPOURPCSTLAV-BYPYZUCNSA-N
XLogP-0.75
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-diaminopentan-3-one?
The IUPAC name of (2S)-1,2-diaminopentan-3-one (CID 88560983) is (2S)-1,2-diaminopentan-3-one.
What is the SMILES notation for (2S)-1,2-diaminopentan-3-one?
The canonical SMILES for (2S)-1,2-diaminopentan-3-one is CCC(=O)[C@@H](N)CN.
What is the InChIKey of (2S)-1,2-diaminopentan-3-one?
The InChIKey is INAPOURPCSTLAV-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H12N2O/c1-2-5(8)4(7)3-6/h4H,2-3,6-7H2,1H3/t4-/m0/s1.
What are the key properties of (2S)-1,2-diaminopentan-3-one?
(2S)-1,2-diaminopentan-3-one has a molecular weight of 116.16 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-diaminopentan-3-one is sourced from PubChem (CID 88560983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).