methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate

C16H21NO3 — CID 6449731

IUPACmethyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
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)/b10-9+/t14-/m0/s1
InChIKeyOXFYLVKTVPTJPQ-HBWSCVEGSA-N
MW275.35 g/mol
LogP2.40
Rot. Bonds6

About methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate (PubChem CID 6449731) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
PubChem CID6449731
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
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)/b10-9+/t14-/m0/s1
InChIKeyOXFYLVKTVPTJPQ-HBWSCVEGSA-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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Related Compounds

methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 43422745
methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate
CID 66772462
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
N-(1-amino-3-methylbutyl)-3-phenylprop-2-enamide;hydrochloride
CID 69039299
methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
CID 91536082
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43091753
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
(E)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylprop-2-enamide
CID 28576382
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide
CID 115342997

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate (CID 6449731) is methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate?
The InChIKey is OXFYLVKTVPTJPQ-HBWSCVEGSA-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)/b10-9+/t14-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]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 (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate is sourced from PubChem (CID 6449731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).