benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

C26H24FN2O5PS — CID 178108735

IUPACbenzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(N)=O)cc2c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H24FN2O5PS/c1-17(26(31)33-16-18-8-4-2-5-9-18)29-35(32,34-21-10-6-3-7-11-21)24(27)19-12-13-22-20(14-19)15-23(36-22)25(28)30/h2-15,17,24H,16H2,1H3,(H2,28,30)(H,29,32)/t17-,24+,35?/m0/s1
InChIKeyPWVXXSMASSQACK-YJEHTYKISA-N
MW526.53 g/mol
LogP5.96
Rot. Bonds10

About benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 178108735) has the molecular formula C26H24FN2O5PS and a molecular weight of 526.53 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID178108735
Molecular FormulaC26H24FN2O5PS
Molecular Weight526.53 g/mol
Exact Mass526.11
IUPAC Namebenzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(N)=O)cc2c1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H24FN2O5PS/c1-17(26(31)33-16-18-8-4-2-5-9-18)29-35(32,34-21-10-6-3-7-11-21)24(27)19-12-13-22-20(14-19)15-23(36-22)25(28)30/h2-15,17,24H,16H2,1H3,(H2,28,30)(H,29,32)/t17-,24+,35?/m0/s1
InChIKeyPWVXXSMASSQACK-YJEHTYKISA-N
XLogP5.96
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.53
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(R)-fluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid;lawrencium
CID 178108368
5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 176805463
(2,3,4,5,6-pentafluorophenyl) 5-[(R)-fluoro-[[[(2S)-1-oxo-1-propoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 176805420
prop-2-enyl 5-[fluoro-[[[(2S)-1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 168981709
5-[difluoro-[[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 168981344
(2,3,4,5,6-pentafluorophenyl) 5-[[[(1-cyclobutyloxy-1-oxopropan-2-yl)amino]-phenoxyphosphoryl]-fluoromethyl]-1-benzothiophene-2-carboxylate
CID 178108613
benzyl (2S)-2-[[[(R)-[2-[[(3S,9S,10aR)-9-[3,3-difluoropropyl(methyl)amino]-5-oxo-3-[(6S)-6-phenyl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
CID 178108351
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
5-[[[[1-[(3,3-difluorocyclobutyl)methoxy]-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylic acid
CID 178108801
propyl 2-[[[fluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 178108631
benzyl (2S)-2-[[naphthalen-1-yloxy(phenoxy)phosphoryl]amino]propanoate
CID 146653962
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (CID 178108735) is benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(N)=O)cc2c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is PWVXXSMASSQACK-YJEHTYKISA-N. The full InChI is InChI=1S/C26H24FN2O5PS/c1-17(26(31)33-16-18-8-4-2-5-9-18)29-35(32,34-21-10-6-3-7-11-21)24(27)19-12-13-22-20(14-19)15-23(36-22)25(28)30/h2-15,17,24H,16H2,1H3,(H2,28,30)(H,29,32)/t17-,24+,35?/m0/s1.
What are the key properties of benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 526.53 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[(R)-(2-carbamoyl-1-benzothiophen-5-yl)-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 178108735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).