prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate

C17H17NO4S — CID 101202267

IUPACprop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate
SMILESC=CCOC(=O)[C@H](NC(=O)OCc1ccccc1)c1ccsc1
InChIInChI=1S/C17H17NO4S/c1-2-9-21-16(19)15(14-8-10-23-12-14)18-17(20)22-11-13-6-4-3-5-7-13/h2-8,10,12,15H,1,9,11H2,(H,18,20)/t15-/m1/s1
InChIKeyOIAUJPRXMHBTFE-OAHLLOKOSA-N
MW331.39 g/mol
LogP3.44
Rot. Bonds7

About prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate

prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate (PubChem CID 101202267) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate.

Molecular Properties

Compound Nameprop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate
PubChem CID101202267
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Nameprop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate
SMILESC=CCOC(=O)[C@H](NC(=O)OCc1ccccc1)c1ccsc1
InChIInChI=1S/C17H17NO4S/c1-2-9-21-16(19)15(14-8-10-23-12-14)18-17(20)22-11-13-6-4-3-5-7-13/h2-8,10,12,15H,1,9,11H2,(H,18,20)/t15-/m1/s1
InChIKeyOIAUJPRXMHBTFE-OAHLLOKOSA-N
XLogP3.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 140590597
6-fluoro-4,5-dioxo-3-[[2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetyl]amino]hexanoic acid
CID 24866022
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate
CID 138730203
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid;prop-2-enylazanide
CID 131718648
benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate
CID 10020078

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate?
The IUPAC name of prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate (CID 101202267) is prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate.
What is the SMILES notation for prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate?
The canonical SMILES for prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate is C=CCOC(=O)[C@H](NC(=O)OCc1ccccc1)c1ccsc1.
What is the InChIKey of prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate?
The InChIKey is OIAUJPRXMHBTFE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-2-9-21-16(19)15(14-8-10-23-12-14)18-17(20)22-11-13-6-4-3-5-7-13/h2-8,10,12,15H,1,9,11H2,(H,18,20)/t15-/m1/s1.
What are the key properties of prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate?
prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate has a molecular weight of 331.39 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-2-(phenylmethoxycarbonylamino)-2-thiophen-3-ylacetate is sourced from PubChem (CID 101202267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).