3-(2-methylbutanoylamino)propyl 2-methylbutanoate

C13H25NO3 — CID 91693268

IUPAC3-(2-methylbutanoylamino)propyl 2-methylbutanoate
SMILESCCC(C)C(=O)NCCCOC(=O)C(C)CC
InChIInChI=1S/C13H25NO3/c1-5-10(3)12(15)14-8-7-9-17-13(16)11(4)6-2/h10-11H,5-9H2,1-4H3,(H,14,15)
InChIKeyKPWDWQKRPWWOCB-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds8

About 3-(2-methylbutanoylamino)propyl 2-methylbutanoate

3-(2-methylbutanoylamino)propyl 2-methylbutanoate (PubChem CID 91693268) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-(2-methylbutanoylamino)propyl 2-methylbutanoate.

Molecular Properties

Compound Name3-(2-methylbutanoylamino)propyl 2-methylbutanoate
PubChem CID91693268
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name3-(2-methylbutanoylamino)propyl 2-methylbutanoate
SMILESCCC(C)C(=O)NCCCOC(=O)C(C)CC
InChIInChI=1S/C13H25NO3/c1-5-10(3)12(15)14-8-7-9-17-13(16)11(4)6-2/h10-11H,5-9H2,1-4H3,(H,14,15)
InChIKeyKPWDWQKRPWWOCB-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 155567506
Propanoic acid, 3-amino-2-methyl, butyl ester, TFA
CID 527837
beta-Alanine, N-isobutyryl-, ethyl ester
CID 22954027
Pentanoic acid, 3-(acetylamino)-4-methyl-, ethyl ester
CID 9877672
ethyl (3S)-3-acetamido-4-methylpentanoate
CID 11356125
But-2-yl N-trifluoroacetyl-2-ethyl-3-aminopropanoate
CID 558027
N-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]propyl]-2-methylbutanamide
CID 169950627
beta-Alanine, N-isobutyryl-, propyl ester
CID 91691842
beta-Alanine, N-isobutyryl-, hexyl ester
CID 91691936
beta-Alanine, N-isobutyryl-, pentyl ester
CID 91722833
beta-Alanine, N-(3-methylbutyryl)-, methyl ester
CID 546227
Ethyl 2-(3-methylbutanoylamino)acetate
CID 4635764

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutanoylamino)propyl 2-methylbutanoate?
The IUPAC name of 3-(2-methylbutanoylamino)propyl 2-methylbutanoate (CID 91693268) is 3-(2-methylbutanoylamino)propyl 2-methylbutanoate.
What is the SMILES notation for 3-(2-methylbutanoylamino)propyl 2-methylbutanoate?
The canonical SMILES for 3-(2-methylbutanoylamino)propyl 2-methylbutanoate is CCC(C)C(=O)NCCCOC(=O)C(C)CC.
What is the InChIKey of 3-(2-methylbutanoylamino)propyl 2-methylbutanoate?
The InChIKey is KPWDWQKRPWWOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-10(3)12(15)14-8-7-9-17-13(16)11(4)6-2/h10-11H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 3-(2-methylbutanoylamino)propyl 2-methylbutanoate?
3-(2-methylbutanoylamino)propyl 2-methylbutanoate has a molecular weight of 243.35 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutanoylamino)propyl 2-methylbutanoate is sourced from PubChem (CID 91693268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).