methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate

C12H24N2O3 — CID 113497024

IUPACmethyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)CC(N)CC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-8(11(16)17-5)14-10(15)6-9(13)7-12(2,3)4/h8-9H,6-7,13H2,1-5H3,(H,14,15)
InChIKeyNZKQSYUOTWQIMP-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.82
Rot. Bonds5

About methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate

methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate (PubChem CID 113497024) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate
PubChem CID113497024
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)CC(N)CC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-8(11(16)17-5)14-10(15)6-9(13)7-12(2,3)4/h8-9H,6-7,13H2,1-5H3,(H,14,15)
InChIKeyNZKQSYUOTWQIMP-UHFFFAOYSA-N
XLogP0.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

Analyze methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-(3,4,4-trimethylpentanoylamino)propanoate
CID 81003612
4-[(3-amino-5,5-dimethylhexanoyl)amino]-3-methylbutanoic acid
CID 113497097
(2S)-5-amino-2-[(3-amino-5,5-dimethylhexanoyl)amino]-5-oxopentanoic acid
CID 104867283
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylhexanamide
CID 104867319
3-amino-N-(4-amino-4-oxobutyl)-5,5-dimethylhexanamide
CID 113496988
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11821341
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
methyl (2S)-2-[(3-amino-3-phenylpropanoyl)amino]propanoate
CID 43709430
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
3-amino-N-[(1R)-1-(2-bromophenyl)ethyl]-5,5-dimethylhexanamide
CID 104867337
3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide
CID 64997307
methyl (2S)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoate
CID 65290947

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate?
The IUPAC name of methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate (CID 113497024) is methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate?
The canonical SMILES for methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate is COC(=O)C(C)NC(=O)CC(N)CC(C)(C)C.
What is the InChIKey of methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate?
The InChIKey is NZKQSYUOTWQIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(11(16)17-5)14-10(15)6-9(13)7-12(2,3)4/h8-9H,6-7,13H2,1-5H3,(H,14,15).
What are the key properties of methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate?
methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate has a molecular weight of 244.33 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-5,5-dimethylhexanoyl)amino]propanoate is sourced from PubChem (CID 113497024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).