ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate

C22H28N2O5S — CID 18940468

IUPACethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)C(O)c1ccc(CN2CCCC2)s1
InChIInChI=1S/C22H28N2O5S/c1-2-28-21(26)19(23-22(27)29-15-16-8-4-3-5-9-16)20(25)18-11-10-17(30-18)14-24-12-6-7-13-24/h3-5,8-11,19-20,25H,2,6-7,12-15H2,1H3,(H,23,27)
InChIKeyPWDYVUGYAWIKPW-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.24
Rot. Bonds9

About ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate

ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate (PubChem CID 18940468) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate
PubChem CID18940468
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Nameethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)C(O)c1ccc(CN2CCCC2)s1
InChIInChI=1S/C22H28N2O5S/c1-2-28-21(26)19(23-22(27)29-15-16-8-4-3-5-9-16)20(25)18-11-10-17(30-18)14-24-12-6-7-13-24/h3-5,8-11,19-20,25H,2,6-7,12-15H2,1H3,(H,23,27)
InChIKeyPWDYVUGYAWIKPW-UHFFFAOYSA-N
XLogP3.24
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
benzyl N-[(2S)-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 18114923
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-(1-piperidin-1-ylheptan-4-yl)carbamate
CID 70111942
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamate
CID 55943253
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
3-hydroxy-2-piperidin-1-yl-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoic acid
CID 140968454
pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 67865153
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
ethyl 3-cyclohexyl-3-oxo-2-(phenylmethoxycarbonylamino)propanoate
CID 102486430
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2999218

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate?
The IUPAC name of ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate (CID 18940468) is ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate?
The canonical SMILES for ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate is CCOC(=O)C(NC(=O)OCc1ccccc1)C(O)c1ccc(CN2CCCC2)s1.
What is the InChIKey of ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate?
The InChIKey is PWDYVUGYAWIKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-2-28-21(26)19(23-22(27)29-15-16-8-4-3-5-9-16)20(25)18-11-10-17(30-18)14-24-12-6-7-13-24/h3-5,8-11,19-20,25H,2,6-7,12-15H2,1H3,(H,23,27).
What are the key properties of ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate?
ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate has a molecular weight of 432.54 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-(phenylmethoxycarbonylamino)-3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]propanoate is sourced from PubChem (CID 18940468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).