(2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one

C12H21N3O — CID 54026613

IUPAC(2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC=CC=C1CN
InChIInChI=1S/C12H21N3O/c1-3-9(2)11(14)12(16)15-7-5-4-6-10(15)8-13/h4-6,9,11H,3,7-8,13-14H2,1-2H3/t9-,11-/m0/s1
InChIKeyLCPUZNWTTVUZGE-ONGXEEELSA-N
MW223.32 g/mol
LogP0.60
Rot. Bonds4

About (2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one

(2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one (PubChem CID 54026613) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one
PubChem CID54026613
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name(2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC=CC=C1CN
InChIInChI=1S/C12H21N3O/c1-3-9(2)11(14)12(16)15-7-5-4-6-10(15)8-13/h4-6,9,11H,3,7-8,13-14H2,1-2H3/t9-,11-/m0/s1
InChIKeyLCPUZNWTTVUZGE-ONGXEEELSA-N
XLogP0.60
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-amino-3-methyl-1-(2H-pyrrol-1(5H)-yl)pentan-1-one
CID 10845163
(2S,3S)-2-amino-1-(5,6-dihydropyridin-1(2H)-yl)-3-methylpentan-1-one
CID 10774283
2-Amino-1-(3,6-dihydro-2H-pyridin-1-yl)-3-methyl-pentan-1-one
CID 44364213
2-Amino-1-(2,5-dihydro-pyrrol-1-yl)-3-methyl-pentan-1-one
CID 44364338
1-[(2S,3S)-2-amino-3-methylpentanoyl]-2H-pyridine-6-carbonitrile
CID 53995337
(2S,3S)-2-amino-3-methyl-1-(2H-pyridin-1-yl)pentan-1-one
CID 54469930
(2S)-2-amino-1-[4-(aminomethyl)-2H-pyridin-1-yl]-3-methylbutan-1-one
CID 57107748
1-[(2S)-2-amino-3-methylpentanoyl]-2H-pyridine-2-carbonitrile
CID 69688976
2-amino-3-methyl-1-(2H-pyridin-1-yl)pentan-1-one
CID 76129191
N-[(2R)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 90820866
(2S)-5-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-[(2E)-penta-2,4-dien-2-yl]pentanamide
CID 134271019
(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[[(3E)-penta-1,3-dien-3-yl]amino]propan-2-yl]butanamide
CID 135179595

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one (CID 54026613) is (2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1CC=CC=C1CN.
What is the InChIKey of (2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one?
The InChIKey is LCPUZNWTTVUZGE-ONGXEEELSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-9(2)11(14)12(16)15-7-5-4-6-10(15)8-13/h4-6,9,11H,3,7-8,13-14H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one?
(2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one has a molecular weight of 223.32 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-[6-(aminomethyl)-2H-pyridin-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 54026613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).