(3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one

C13H28N2O — CID 59336792

IUPAC(3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one
SMILESCC(=O)[C@H](CC(C)C)NC[C@H](N)CC(C)C
InChIInChI=1S/C13H28N2O/c1-9(2)6-12(14)8-15-13(11(5)16)7-10(3)4/h9-10,12-13,15H,6-8,14H2,1-5H3/t12-,13+/m1/s1
InChIKeyNQUNPUMCQDNCDV-OLZOCXBDSA-N
MW228.38 g/mol
LogP1.95
Rot. Bonds8

About (3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one

(3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one (PubChem CID 59336792) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one
PubChem CID59336792
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name(3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one
SMILESCC(=O)[C@H](CC(C)C)NC[C@H](N)CC(C)C
InChIInChI=1S/C13H28N2O/c1-9(2)6-12(14)8-15-13(11(5)16)7-10(3)4/h9-10,12-13,15H,6-8,14H2,1-5H3/t12-,13+/m1/s1
InChIKeyNQUNPUMCQDNCDV-OLZOCXBDSA-N
XLogP1.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-methyl-3-[2-(methylamino)ethylamino]hexan-2-one
CID 137398984
[(2S)-2-amino-4-methylpentyl]carbamic acid
CID 155804554
2-(hydroxyamino)-4-methylpentanamide
CID 14584858
N-(2-amino-4-methylpentyl)-2-methylpropanamide
CID 107158681
methyl N-(2-amino-4-methylpentyl)carbamate
CID 107158940
N-(2-amino-4-methylpentyl)-2-methylsulfonylacetamide
CID 107158792
(2R)-4-methyl-2-(methylamino)pentanamide
CID 89050865
ethyl N-(2-amino-4-methylpentyl)carbamate
CID 107158934
methyl N-(5-methyl-2-oxohexan-3-yl)carbamate
CID 76748029
(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid
CID 122037109
N-(2-amino-4-methylpentyl)cyclooctanecarboxamide
CID 107158623
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
CID 7282367

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one?
The IUPAC name of (3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one (CID 59336792) is (3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one.
What is the SMILES notation for (3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one?
The canonical SMILES for (3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one is CC(=O)[C@H](CC(C)C)NC[C@H](N)CC(C)C.
What is the InChIKey of (3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one?
The InChIKey is NQUNPUMCQDNCDV-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H28N2O/c1-9(2)6-12(14)8-15-13(11(5)16)7-10(3)4/h9-10,12-13,15H,6-8,14H2,1-5H3/t12-,13+/m1/s1.
What are the key properties of (3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one?
(3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one has a molecular weight of 228.38 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-amino-4-methylpentyl]amino]-5-methylhexan-2-one is sourced from PubChem (CID 59336792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).