methyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate

C13H26N2O3 — CID 10515377

IUPACmethyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate
SMILESCOC(=O)C[C@H](CC(C)C)N(C)C(=O)C[C@H](C)N
InChIInChI=1S/C13H26N2O3/c1-9(2)6-11(8-13(17)18-5)15(4)12(16)7-10(3)14/h9-11H,6-8,14H2,1-5H3/t10-,11-/m0/s1
InChIKeyYGIIJZFETDXGBS-QWRGUYRKSA-N
MW258.36 g/mol
LogP1.16
Rot. Bonds7

About methyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate

methyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate (PubChem CID 10515377) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate
PubChem CID10515377
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate
SMILESCOC(=O)C[C@H](CC(C)C)N(C)C(=O)C[C@H](C)N
InChIInChI=1S/C13H26N2O3/c1-9(2)6-11(8-13(17)18-5)15(4)12(16)7-10(3)14/h9-11H,6-8,14H2,1-5H3/t10-,11-/m0/s1
InChIKeyYGIIJZFETDXGBS-QWRGUYRKSA-N
XLogP1.16
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 112659204
2-[3-aminobutanoyl(methyl)amino]propanoic acid
CID 62639644
methyl (3R)-3-hydroxy-5-methylhexanoate
CID 10920813
methyl 2-[3-aminobutanoyl(propyl)amino]acetate
CID 60946687
2-amino-N-[2-(dimethylamino)-4-methylpentyl]-4-methoxybutanamide
CID 62476772
methyl 3,4-dimethylpentanoate
CID 554058
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
methyl 2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]acetate
CID 104903114
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053
acetic acid;methyl (3S)-3-amino-4-methylpentanoate
CID 119081529
methyl 6-amino-3-(dimethylamino)hexanoate
CID 148654494

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate?
The IUPAC name of methyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate (CID 10515377) is methyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate.
What is the SMILES notation for methyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate?
The canonical SMILES for methyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate is COC(=O)C[C@H](CC(C)C)N(C)C(=O)C[C@H](C)N.
What is the InChIKey of methyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate?
The InChIKey is YGIIJZFETDXGBS-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-9(2)6-11(8-13(17)18-5)15(4)12(16)7-10(3)14/h9-11H,6-8,14H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of methyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate?
methyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate has a molecular weight of 258.36 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(3S)-3-aminobutanoyl]-methylamino]-5-methylhexanoate is sourced from PubChem (CID 10515377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).