methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate

C12H24N2O3 — CID 65290947

IUPACmethyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC(C)(C)CCN
InChIInChI=1S/C12H24N2O3/c1-9(11(16)17-4)14-10(15)5-6-12(2,3)7-8-13/h9H,5-8,13H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeySUETXHSFFFHAEO-VIFPVBQESA-N
MW244.33 g/mol
LogP0.82
Rot. Bonds7

About methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate

methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate (PubChem CID 65290947) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate
PubChem CID65290947
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC(C)(C)CCN
InChIInChI=1S/C12H24N2O3/c1-9(11(16)17-4)14-10(15)5-6-12(2,3)7-8-13/h9H,5-8,13H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeySUETXHSFFFHAEO-VIFPVBQESA-N
XLogP0.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoic acid
CID 65291208
6-amino-N-[1-(diethylamino)-1-oxopropan-2-yl]-4,4-dimethylhexanamide
CID 65290645
6-amino-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-4,4-dimethylhexanamide
CID 103109224
6-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4,4-dimethylhexanamide
CID 79250281
methyl 3-[(6-amino-4,4-dimethylhexanoyl)amino]-2-hydroxypropanoate
CID 107222651
methyl (2S)-2-[(5-amino-4-methylpentanoyl)amino]propanoate
CID 82011707
(2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]-4-methylpentanoic acid
CID 79005179
6-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylhexanamide
CID 81368822
methyl (2S)-2-(4-hydroxypentanoylamino)propanoate
CID 79200430
6-amino-N-[(2S)-1-hydroxybutan-2-yl]-4,4-dimethylhexanamide
CID 107222403
6-amino-N-[(2R)-1-hydroxybutan-2-yl]-4,4-dimethylhexanamide
CID 107221314
6-amino-N-(1-ethylsulfanylpropan-2-yl)-4,4-dimethylhexanamide
CID 113499092

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate (CID 65290947) is methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)CCC(C)(C)CCN.
What is the InChIKey of methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate?
The InChIKey is SUETXHSFFFHAEO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24N2O3/c1-9(11(16)17-4)14-10(15)5-6-12(2,3)7-8-13/h9H,5-8,13H2,1-4H3,(H,14,15)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate?
methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate has a molecular weight of 244.33 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate is sourced from PubChem (CID 65290947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).