hexan-2-yl 3-amino-2-benzoylbutanoate

C17H25NO3 — CID 70158914

IUPAChexan-2-yl 3-amino-2-benzoylbutanoate
SMILESCCCCC(C)OC(=O)C(C(=O)c1ccccc1)C(C)N
InChIInChI=1S/C17H25NO3/c1-4-5-9-12(2)21-17(20)15(13(3)18)16(19)14-10-7-6-8-11-14/h6-8,10-13,15H,4-5,9,18H2,1-3H3
InChIKeyFHTOVNZQSGTHDB-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.95
Rot. Bonds8

About hexan-2-yl 3-amino-2-benzoylbutanoate

hexan-2-yl 3-amino-2-benzoylbutanoate (PubChem CID 70158914) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is hexan-2-yl 3-amino-2-benzoylbutanoate.

Molecular Properties

Compound Namehexan-2-yl 3-amino-2-benzoylbutanoate
PubChem CID70158914
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namehexan-2-yl 3-amino-2-benzoylbutanoate
SMILESCCCCC(C)OC(=O)C(C(=O)c1ccccc1)C(C)N
InChIInChI=1S/C17H25NO3/c1-4-5-9-12(2)21-17(20)15(13(3)18)16(19)14-10-7-6-8-11-14/h6-8,10-13,15H,4-5,9,18H2,1-3H3
InChIKeyFHTOVNZQSGTHDB-UHFFFAOYSA-N
XLogP2.95
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze hexan-2-yl 3-amino-2-benzoylbutanoate 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

Ethyl 3-amino-2-benzylpropanoate
CID 19611763
Ethyl 3-amino-5-phenylpentanoate
CID 15696575
Methyl 3-amino-5-phenylpentanoate
CID 21699720
(2-Amino-3-oxo-3-phenylpropyl) acetate
CID 11195908
methyl (3S)-3-amino-5-phenylpentanoate
CID 11183366
Methyl 3-amino-2-benzylbutanoate hydrochloride
CID 112756577
rac-(3R,4R)-4-benzoyloxolan-3-amine hydrochloride
CID 167994849
ethyl (2S,3S)-2-benzoyl-3-cyclohexyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135054149
ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 135061283
Ethyl 2-benzoyl-5-methylhex-4-enoate
CID 11821347
2-Amino-3-oxo-3-phenylpropionic acid methylester
CID 13290648
2-Amino-3-oxo-3-phenylpropionic acid ethyl ester hydrochloride
CID 24193015

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 3-amino-2-benzoylbutanoate?
The IUPAC name of hexan-2-yl 3-amino-2-benzoylbutanoate (CID 70158914) is hexan-2-yl 3-amino-2-benzoylbutanoate.
What is the SMILES notation for hexan-2-yl 3-amino-2-benzoylbutanoate?
The canonical SMILES for hexan-2-yl 3-amino-2-benzoylbutanoate is CCCCC(C)OC(=O)C(C(=O)c1ccccc1)C(C)N.
What is the InChIKey of hexan-2-yl 3-amino-2-benzoylbutanoate?
The InChIKey is FHTOVNZQSGTHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-5-9-12(2)21-17(20)15(13(3)18)16(19)14-10-7-6-8-11-14/h6-8,10-13,15H,4-5,9,18H2,1-3H3.
What are the key properties of hexan-2-yl 3-amino-2-benzoylbutanoate?
hexan-2-yl 3-amino-2-benzoylbutanoate has a molecular weight of 291.39 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 3-amino-2-benzoylbutanoate is sourced from PubChem (CID 70158914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).