methyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate

C16H21NO3 — CID 3080256

IUPACmethyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-12(2)11-14(16(19)20-3)17-15(18)10-9-13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3,(H,17,18)/t14-/m1/s1
InChIKeyOXFYLVKTVPTJPQ-CQSZACIVSA-N
MW275.35 g/mol
LogP2.40
Rot. Bonds6

About methyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate

methyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate (PubChem CID 3080256) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate
PubChem CID3080256
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C16H21NO3/c1-12(2)11-14(16(19)20-3)17-15(18)10-9-13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3,(H,17,18)/t14-/m1/s1
InChIKeyOXFYLVKTVPTJPQ-CQSZACIVSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate?
The IUPAC name of methyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate (CID 3080256) is methyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate.
What is the SMILES notation for methyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate?
The canonical SMILES for methyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)C=Cc1ccccc1.
What is the InChIKey of methyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate?
The InChIKey is OXFYLVKTVPTJPQ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(2)11-14(16(19)20-3)17-15(18)10-9-13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3,(H,17,18)/t14-/m1/s1.
What are the key properties of methyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate?
methyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate has a molecular weight of 275.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methyl-2-(3-phenylprop-2-enoylamino)pentanoate is sourced from PubChem (CID 3080256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).