ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate

C17H23NO4 — CID 135018453

IUPACethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate
SMILESC=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC)C(C)O
InChIInChI=1S/C17H23NO4/c1-4-14(12(3)19)16(20)18-15(17(21)22-5-2)11-13-9-7-6-8-10-13/h4,6-10,12,14-15,19H,1,5,11H2,2-3H3,(H,18,20)/t12?,14?,15-/m0/s1
InChIKeyJSIPKIGWEGYFAV-ZALBZXLWSA-N
MW305.37 g/mol
LogP1.46
Rot. Bonds8

About ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate

ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate (PubChem CID 135018453) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate
PubChem CID135018453
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate
SMILESC=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC)C(C)O
InChIInChI=1S/C17H23NO4/c1-4-14(12(3)19)16(20)18-15(17(21)22-5-2)11-13-9-7-6-8-10-13/h4,6-10,12,14-15,19H,1,5,11H2,2-3H3,(H,18,20)/t12?,14?,15-/m0/s1
InChIKeyJSIPKIGWEGYFAV-ZALBZXLWSA-N
XLogP1.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide
CID 123189621
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
ethyl (2S)-2-(2-nitropent-4-enoylamino)-3-phenylpropanoate
CID 15126521
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 501435
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl (2S)-2-benzamido-3-(4-ethenylphenyl)propanoate
CID 135022569
ethyl (2S)-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 131719396
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate (CID 135018453) is ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate is C=CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC)C(C)O.
What is the InChIKey of ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate?
The InChIKey is JSIPKIGWEGYFAV-ZALBZXLWSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-14(12(3)19)16(20)18-15(17(21)22-5-2)11-13-9-7-6-8-10-13/h4,6-10,12,14-15,19H,1,5,11H2,2-3H3,(H,18,20)/t12?,14?,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate?
ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate has a molecular weight of 305.37 g/mol, XLogP of 1.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(1-hydroxyethyl)but-3-enoylamino]-3-phenylpropanoate is sourced from PubChem (CID 135018453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).