ethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C16H21NO4 — CID 3048969

IUPACethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESC=COC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-4-20-15(18)14(10-12(2)3)17-16(19)21-11-13-8-6-5-7-9-13/h4-9,12,14H,1,10-11H2,2-3H3,(H,17,19)/t14-/m0/s1
InChIKeyLKQCSDCDNVVBGO-AWEZNQCLSA-N
MW291.35 g/mol
LogP3.01
Rot. Bonds7

About ethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

ethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 3048969) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID3048969
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESC=COC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-4-20-15(18)14(10-12(2)3)17-16(19)21-11-13-8-6-5-7-9-13/h4-9,12,14H,1,10-11H2,2-3H3,(H,17,19)/t14-/m0/s1
InChIKeyLKQCSDCDNVVBGO-AWEZNQCLSA-N
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of ethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 3048969) is ethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for ethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for ethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is C=COC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is LKQCSDCDNVVBGO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-20-15(18)14(10-12(2)3)17-16(19)21-11-13-8-6-5-7-9-13/h4-9,12,14H,1,10-11H2,2-3H3,(H,17,19)/t14-/m0/s1.
What are the key properties of ethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
ethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 291.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 3048969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).