methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate

C13H25NO4 — CID 129411650

IUPACmethyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate
SMILESCCCCCC[C@@H](O)C(=O)NCCCC(=O)OC
InChIInChI=1S/C13H25NO4/c1-3-4-5-6-8-11(15)13(17)14-10-7-9-12(16)18-2/h11,15H,3-10H2,1-2H3,(H,14,17)/t11-/m1/s1
InChIKeyDQZXKZDXYKSWLC-LLVKDONJSA-N
MW259.35 g/mol
LogP1.39
Rot. Bonds10

About methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate

methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate (PubChem CID 129411650) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate
PubChem CID129411650
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namemethyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate
SMILESCCCCCC[C@@H](O)C(=O)NCCCC(=O)OC
InChIInChI=1S/C13H25NO4/c1-3-4-5-6-8-11(15)13(17)14-10-7-9-12(16)18-2/h11,15H,3-10H2,1-2H3,(H,14,17)/t11-/m1/s1
InChIKeyDQZXKZDXYKSWLC-LLVKDONJSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl 4-(tridecanoylamino)butanoate
CID 101398455
2-hydroxy-N-octadec-9-enyloctadecanamide
CID 173109988
methyl 6-acetyldodecanoate
CID 101282225
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl 7-acetyldodecanoate
CID 101282226

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate?
The IUPAC name of methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate (CID 129411650) is methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate is CCCCCC[C@@H](O)C(=O)NCCCC(=O)OC.
What is the InChIKey of methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate?
The InChIKey is DQZXKZDXYKSWLC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25NO4/c1-3-4-5-6-8-11(15)13(17)14-10-7-9-12(16)18-2/h11,15H,3-10H2,1-2H3,(H,14,17)/t11-/m1/s1.
What are the key properties of methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate?
methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate has a molecular weight of 259.35 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-hydroxyoctanoyl]amino]butanoate is sourced from PubChem (CID 129411650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).