methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate

C12H24N2O3 — CID 81076154

IUPACmethyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CC(C)CN
InChIInChI=1S/C12H24N2O3/c1-8(2)5-10(12(16)17-4)14-11(15)6-9(3)7-13/h8-10H,5-7,13H2,1-4H3,(H,14,15)
InChIKeyHAZAREZNZOXKKB-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.68
Rot. Bonds7

About methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate

methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate (PubChem CID 81076154) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate
PubChem CID81076154
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CC(C)CN
InChIInChI=1S/C12H24N2O3/c1-8(2)5-10(12(16)17-4)14-11(15)6-9(3)7-13/h8-10H,5-7,13H2,1-4H3,(H,14,15)
InChIKeyHAZAREZNZOXKKB-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate
CID 114875725
methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate
CID 103954861
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate
CID 103954820
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
methyl (2S)-2-[[(3R)-5-(azepan-1-yl)-3-methyl-5-oxopentanoyl]amino]-4-methylpentanoate
CID 41263616
methyl 4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoate
CID 43229599
methyl (2R)-4-methyl-2-[[(3R)-3-methyl-5-(4-methylanilino)-5-oxopentanoyl]amino]pentanoate
CID 7321915
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate
CID 129012241
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839
methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 22872263
methyl 2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 19957218

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate (CID 81076154) is methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CC(C)CN.
What is the InChIKey of methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate?
The InChIKey is HAZAREZNZOXKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(2)5-10(12(16)17-4)14-11(15)6-9(3)7-13/h8-10H,5-7,13H2,1-4H3,(H,14,15).
What are the key properties of methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate?
methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate has a molecular weight of 244.33 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 81076154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).