methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate

C13H25NO3 — CID 22872263

IUPACmethyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-9(2)7-10(12(16)17-6)14-11(15)8-13(3,4)5/h9-10H,7-8H2,1-6H3,(H,14,15)/t10-/m0/s1
InChIKeyVAJCFFSGRIMYHE-JTQLQIEISA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds5

About methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate

methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate (PubChem CID 22872263) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
PubChem CID22872263
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-9(2)7-10(12(16)17-6)14-11(15)8-13(3,4)5/h9-10H,7-8H2,1-6H3,(H,14,15)/t10-/m0/s1
InChIKeyVAJCFFSGRIMYHE-JTQLQIEISA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 19957218
5-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 62933194
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoate
CID 112603567
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-4-methylpentanoate
CID 103954730
methyl 4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoate
CID 43229599
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 129050762
methyl 2-[(4-amino-3-methylbutanoyl)amino]-4-methylpentanoate
CID 81076154
methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate
CID 114875725

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate (CID 22872263) is methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CC(C)(C)C.
What is the InChIKey of methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate?
The InChIKey is VAJCFFSGRIMYHE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25NO3/c1-9(2)7-10(12(16)17-6)14-11(15)8-13(3,4)5/h9-10H,7-8H2,1-6H3,(H,14,15)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate?
methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate has a molecular weight of 243.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate is sourced from PubChem (CID 22872263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).