ethyl 2-(3,5-dimethylhexanoylamino)propanoate

C13H25NO3 — CID 71879687

IUPACethyl 2-(3,5-dimethylhexanoylamino)propanoate
SMILESCCOC(=O)C(C)NC(=O)CC(C)CC(C)C
InChIInChI=1S/C13H25NO3/c1-6-17-13(16)11(5)14-12(15)8-10(4)7-9(2)3/h9-11H,6-8H2,1-5H3,(H,14,15)
InChIKeyVRFPFDNXSDOUIR-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds7

About ethyl 2-(3,5-dimethylhexanoylamino)propanoate

ethyl 2-(3,5-dimethylhexanoylamino)propanoate (PubChem CID 71879687) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethylhexanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethylhexanoylamino)propanoate
PubChem CID71879687
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 2-(3,5-dimethylhexanoylamino)propanoate
SMILESCCOC(=O)C(C)NC(=O)CC(C)CC(C)C
InChIInChI=1S/C13H25NO3/c1-6-17-13(16)11(5)14-12(15)8-10(4)7-9(2)3/h9-11H,6-8H2,1-5H3,(H,14,15)
InChIKeyVRFPFDNXSDOUIR-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

2-methylpropyl 2-(3-methylpentanoylamino)propanoate
CID 22492175
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
ethyl 2-(3-aminopropanoylamino)propanoate
CID 61499067
ethane;ethyl 2-amino-6-[[4-[2-(3,5-dimethylhexanoylamino)propanoylamino]-5-ethoxy-5-oxopentanoyl]amino]-7-hydroxyheptanoate
CID 170615663
ethyl (2S)-2-acetamidopropanoate
CID 11805045
2-(3,5-dimethylhexanoylamino)-3-methylpentanoic acid
CID 119211507
ethyl 2-(5-aminohexanoylamino)propanoate
CID 82851561
(2S)-2-(3,5-dimethylhexanoylamino)hexanoic acid
CID 120614230
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61499247
ethyl 2-(carbamothioylamino)propanoate
CID 61498979
methyl 4-methyl-2-(3-methylpentanoylamino)pentanoate
CID 114875725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethylhexanoylamino)propanoate?
The IUPAC name of ethyl 2-(3,5-dimethylhexanoylamino)propanoate (CID 71879687) is ethyl 2-(3,5-dimethylhexanoylamino)propanoate.
What is the SMILES notation for ethyl 2-(3,5-dimethylhexanoylamino)propanoate?
The canonical SMILES for ethyl 2-(3,5-dimethylhexanoylamino)propanoate is CCOC(=O)C(C)NC(=O)CC(C)CC(C)C.
What is the InChIKey of ethyl 2-(3,5-dimethylhexanoylamino)propanoate?
The InChIKey is VRFPFDNXSDOUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-17-13(16)11(5)14-12(15)8-10(4)7-9(2)3/h9-11H,6-8H2,1-5H3,(H,14,15).
What are the key properties of ethyl 2-(3,5-dimethylhexanoylamino)propanoate?
ethyl 2-(3,5-dimethylhexanoylamino)propanoate 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 ethyl 2-(3,5-dimethylhexanoylamino)propanoate is sourced from PubChem (CID 71879687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).