methyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate

C15H19NO3 — CID 6449722

IUPACmethyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C15H19NO3/c1-11(2)14(15(18)19-3)16-13(17)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,16,17)/b10-9+/t14-/m0/s1
InChIKeyFPCRRVNOCVWNIW-HBWSCVEGSA-N
MW261.32 g/mol
LogP2.01
Rot. Bonds5

About methyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate (PubChem CID 6449722) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate
PubChem CID6449722
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C15H19NO3/c1-11(2)14(15(18)19-3)16-13(17)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,16,17)/b10-9+/t14-/m0/s1
InChIKeyFPCRRVNOCVWNIW-HBWSCVEGSA-N
XLogP2.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.01
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 (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate (CID 6449722) is methyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate?
The InChIKey is FPCRRVNOCVWNIW-HBWSCVEGSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(2)14(15(18)19-3)16-13(17)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,16,17)/b10-9+/t14-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate has a molecular weight of 261.32 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate is sourced from PubChem (CID 6449722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).