3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid

C16H28N2O5 — CID 164604322

IUPAC3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid
SMILESCC(=O)NC(C(=O)NCCC(=O)O)C(C)OCC1CCCCC1
InChIInChI=1S/C16H28N2O5/c1-11(23-10-13-6-4-3-5-7-13)15(18-12(2)19)16(22)17-9-8-14(20)21/h11,13,15H,3-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyJMNAUJBREKKNMH-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.07
Rot. Bonds9

About 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid

3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid (PubChem CID 164604322) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid
PubChem CID164604322
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid
SMILESCC(=O)NC(C(=O)NCCC(=O)O)C(C)OCC1CCCCC1
InChIInChI=1S/C16H28N2O5/c1-11(23-10-13-6-4-3-5-7-13)15(18-12(2)19)16(22)17-9-8-14(20)21/h11,13,15H,3-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyJMNAUJBREKKNMH-UHFFFAOYSA-N
XLogP1.07
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid (CID 164604322) is 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid is CC(=O)NC(C(=O)NCCC(=O)O)C(C)OCC1CCCCC1.
What is the InChIKey of 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid?
The InChIKey is JMNAUJBREKKNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-11(23-10-13-6-4-3-5-7-13)15(18-12(2)19)16(22)17-9-8-14(20)21/h11,13,15H,3-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid?
3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid has a molecular weight of 328.41 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-acetamido-3-(cyclohexylmethoxy)butanoyl]amino]propanoic acid is sourced from PubChem (CID 164604322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).