methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate

C17H17NO3S — CID 2369783

IUPACmethyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H17NO3S/c1-21-17(20)15(12-13-6-3-2-4-7-13)18-16(19)10-9-14-8-5-11-22-14/h2-11,15H,12H2,1H3,(H,18,19)/b10-9+/t15-/m1/s1
InChIKeyHFOMKFVYHGLDEZ-BOLDSZDNSA-N
MW315.39 g/mol
LogP2.66
Rot. Bonds6

About methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate

methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate (PubChem CID 2369783) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
PubChem CID2369783
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Namemethyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)/C=C/c1cccs1
InChIInChI=1S/C17H17NO3S/c1-21-17(20)15(12-13-6-3-2-4-7-13)18-16(19)10-9-14-8-5-11-22-14/h2-11,15H,12H2,1H3,(H,18,19)/b10-9+/t15-/m1/s1
InChIKeyHFOMKFVYHGLDEZ-BOLDSZDNSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-4-methyl-2-(3-thiophen-2-ylprop-2-enoylamino)pentanoate
CID 91536082
(E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 102673578
(2S)-5-methoxy-5-oxo-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]pentanoic acid
CID 107820470
dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate
CID 134953589
(2S)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]hexanoic acid
CID 93031840
methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 103957996
ethyl 2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 75407258
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 59107325
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037
methyl 2-formamido-3-phenylpropanoate
CID 595529
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate (CID 2369783) is methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)/C=C/c1cccs1.
What is the InChIKey of methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate?
The InChIKey is HFOMKFVYHGLDEZ-BOLDSZDNSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-21-17(20)15(12-13-6-3-2-4-7-13)18-16(19)10-9-14-8-5-11-22-14/h2-11,15H,12H2,1H3,(H,18,19)/b10-9+/t15-/m1/s1.
What are the key properties of methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate?
methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate has a molecular weight of 315.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 2369783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).