prop-2-enyl (3S)-3-benzamido-4-methylpentanoate

C16H21NO3 — CID 101384499

IUPACprop-2-enyl (3S)-3-benzamido-4-methylpentanoate
SMILESC=CCOC(=O)C[C@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C16H21NO3/c1-4-10-20-15(18)11-14(12(2)3)17-16(19)13-8-6-5-7-9-13/h4-9,12,14H,1,10-11H2,2-3H3,(H,17,19)/t14-/m0/s1
InChIKeySRGIBBJNQLAIAU-AWEZNQCLSA-N
MW275.35 g/mol
LogP2.56
Rot. Bonds7

About prop-2-enyl (3S)-3-benzamido-4-methylpentanoate

prop-2-enyl (3S)-3-benzamido-4-methylpentanoate (PubChem CID 101384499) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is prop-2-enyl (3S)-3-benzamido-4-methylpentanoate.

Molecular Properties

Compound Nameprop-2-enyl (3S)-3-benzamido-4-methylpentanoate
PubChem CID101384499
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameprop-2-enyl (3S)-3-benzamido-4-methylpentanoate
SMILESC=CCOC(=O)C[C@H](NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C16H21NO3/c1-4-10-20-15(18)11-14(12(2)3)17-16(19)13-8-6-5-7-9-13/h4-9,12,14H,1,10-11H2,2-3H3,(H,17,19)/t14-/m0/s1
InChIKeySRGIBBJNQLAIAU-AWEZNQCLSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S)-3-benzamido-4-methylpentanoate?
The IUPAC name of prop-2-enyl (3S)-3-benzamido-4-methylpentanoate (CID 101384499) is prop-2-enyl (3S)-3-benzamido-4-methylpentanoate.
What is the SMILES notation for prop-2-enyl (3S)-3-benzamido-4-methylpentanoate?
The canonical SMILES for prop-2-enyl (3S)-3-benzamido-4-methylpentanoate is C=CCOC(=O)C[C@H](NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of prop-2-enyl (3S)-3-benzamido-4-methylpentanoate?
The InChIKey is SRGIBBJNQLAIAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-10-20-15(18)11-14(12(2)3)17-16(19)13-8-6-5-7-9-13/h4-9,12,14H,1,10-11H2,2-3H3,(H,17,19)/t14-/m0/s1.
What are the key properties of prop-2-enyl (3S)-3-benzamido-4-methylpentanoate?
prop-2-enyl (3S)-3-benzamido-4-methylpentanoate has a molecular weight of 275.35 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S)-3-benzamido-4-methylpentanoate is sourced from PubChem (CID 101384499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).