methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate

C13H17NO2 — CID 11009469

IUPACmethyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
SMILESCOC(=O)/C=C(/C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-10(9-13(15)16-3)14-11(2)12-7-5-4-6-8-12/h4-9,11,14H,1-3H3/b10-9-/t11-/m0/s1
InChIKeyTVWBZICHLZVDLK-JUDLJHIGSA-N
MW219.28 g/mol
LogP2.41
Rot. Bonds4

About methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate

methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate (PubChem CID 11009469) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
PubChem CID11009469
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
SMILESCOC(=O)/C=C(/C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-10(9-13(15)16-3)14-11(2)12-7-5-4-6-8-12/h4-9,11,14H,1-3H3/b10-9-/t11-/m0/s1
InChIKeyTVWBZICHLZVDLK-JUDLJHIGSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.41
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

ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
prop-2-enyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 10999315
(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid
CID 67821748
(Z)-1-phenyl-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 10934378
sodium (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetate
CID 23684634
methyl (Z)-3-(4-methoxyphenyl)-3-[[(1R)-1-phenylethyl]amino]prop-2-enoate
CID 51032017
(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one
CID 6219497
(E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 897823
(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one
CID 6240831
dimethyl 4-[1-[[(1S)-1-phenylethyl]amino]ethylidene]pent-2-enedioate
CID 86714162
(2S)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10330656
(2R)-2-methoxy-N-[(1R)-1-phenylethyl]propanamide
CID 10375743

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate?
The IUPAC name of methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate (CID 11009469) is methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate?
The canonical SMILES for methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate is COC(=O)/C=C(/C)N[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate?
The InChIKey is TVWBZICHLZVDLK-JUDLJHIGSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(9-13(15)16-3)14-11(2)12-7-5-4-6-8-12/h4-9,11,14H,1-3H3/b10-9-/t11-/m0/s1.
What are the key properties of methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate?
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate is sourced from PubChem (CID 11009469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).