methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate

C13H25NO3 — CID 114875725

IUPACmethyl 4-methyl-2-(3-methylpentanoylamino)pentanoate
SMILESCCC(C)CC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C13H25NO3/c1-6-10(4)8-12(15)14-11(7-9(2)3)13(16)17-5/h9-11H,6-8H2,1-5H3,(H,14,15)
InChIKeyRYSVMJOXDCAWNC-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds7

About methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate

methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate (PubChem CID 114875725) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(3-methylpentanoylamino)pentanoate
PubChem CID114875725
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 4-methyl-2-(3-methylpentanoylamino)pentanoate
SMILESCCC(C)CC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C13H25NO3/c1-6-10(4)8-12(15)14-11(7-9(2)3)13(16)17-5/h9-11H,6-8H2,1-5H3,(H,14,15)
InChIKeyRYSVMJOXDCAWNC-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate
CID 81076154
methyl (2S)-2-(3-aminopentanoylamino)-4-methylpentanoate
CID 103954820
methyl (2S)-2-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-4-methylpentanoate
CID 103954861
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 (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
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)-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
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate?
The IUPAC name of methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate (CID 114875725) is methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate is CCC(C)CC(=O)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate?
The InChIKey is RYSVMJOXDCAWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-10(4)8-12(15)14-11(7-9(2)3)13(16)17-5/h9-11H,6-8H2,1-5H3,(H,14,15).
What are the key properties of methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate?
methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate has a molecular weight of 243.35 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate is sourced from PubChem (CID 114875725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).