methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate

C13H26N2O3 — CID 114094136

IUPACmethyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate
SMILESCCC(NC(=O)C(CN)CC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H26N2O3/c1-6-10(12(17)18-5)15-11(16)9(8-14)7-13(2,3)4/h9-10H,6-8,14H2,1-5H3,(H,15,16)
InChIKeyUHQTXMGFFTWFCU-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.07
Rot. Bonds6

About methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate

methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate (PubChem CID 114094136) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate
PubChem CID114094136
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate
SMILESCCC(NC(=O)C(CN)CC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H26N2O3/c1-6-10(12(17)18-5)15-11(16)9(8-14)7-13(2,3)4/h9-10H,6-8,14H2,1-5H3,(H,15,16)
InChIKeyUHQTXMGFFTWFCU-UHFFFAOYSA-N
XLogP1.07
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824122
2-(aminomethyl)-4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]pentanamide
CID 107472596
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 107471760
methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate
CID 170397026
methyl 2-[(2-amino-3-methylpentanoyl)amino]butanoate
CID 119709055
methyl (2S)-2-acetamidobutanoate
CID 11084154
2-(aminomethyl)-4,4-dimethyl-N-(1-phenylpropyl)pentanamide
CID 107472030
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid
CID 107471749
4-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3-methoxybutanoic acid
CID 107472865
methyl 4,4-dimethyl-2-(methylamino)pentanoate
CID 62949491
methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 129050762
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate?
The IUPAC name of methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate (CID 114094136) is methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate.
What is the SMILES notation for methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate?
The canonical SMILES for methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate is CCC(NC(=O)C(CN)CC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate?
The InChIKey is UHQTXMGFFTWFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-6-10(12(17)18-5)15-11(16)9(8-14)7-13(2,3)4/h9-10H,6-8,14H2,1-5H3,(H,15,16).
What are the key properties of methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate?
methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate has a molecular weight of 258.36 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]butanoate is sourced from PubChem (CID 114094136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).