ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

C21H25N2O10P — CID 67926056

IUPACethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)c(OP(=O)(O)O)c1)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C21H25N2O10P/c1-2-31-20(26)16(10-15-8-9-17(24)18(11-15)33-34(28,29)30)23-19(25)12-22-21(27)32-13-14-6-4-3-5-7-14/h3-9,11,16,24H,2,10,12-13H2,1H3,(H,22,27)(H,23,25)(H2,28,29,30)/t16-/m0/s1
InChIKeyVRFKIRAUZACBQY-INIZCTEOSA-N
MW496.41 g/mol
LogP1.38
Rot. Bonds11

About ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate

ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (PubChem CID 67926056) has the molecular formula C21H25N2O10P and a molecular weight of 496.41 g/mol. Its IUPAC name is ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
PubChem CID67926056
Molecular FormulaC21H25N2O10P
Molecular Weight496.41 g/mol
Exact Mass496.12
IUPAC Nameethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)c(OP(=O)(O)O)c1)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C21H25N2O10P/c1-2-31-20(26)16(10-15-8-9-17(24)18(11-15)33-34(28,29)30)23-19(25)12-22-21(27)32-13-14-6-4-3-5-7-14/h3-9,11,16,24H,2,10,12-13H2,1H3,(H,22,27)(H,23,25)(H2,28,29,30)/t16-/m0/s1
InChIKeyVRFKIRAUZACBQY-INIZCTEOSA-N
XLogP1.38
TPSA180.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
3-(4-hydroxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 3794429
(2R)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoic acid
CID 6992405
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
benzyl N-[2-[[(2S)-4-methyl-3-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]carbamate
CID 167053629
2-methylpropyl 3-[4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 166820857
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
(2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 54179329
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The IUPAC name of ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate (CID 67926056) is ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is CCOC(=O)[C@H](Cc1ccc(O)c(OP(=O)(O)O)c1)NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
The InChIKey is VRFKIRAUZACBQY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N2O10P/c1-2-31-20(26)16(10-15-8-9-17(24)18(11-15)33-34(28,29)30)23-19(25)12-22-21(27)32-13-14-6-4-3-5-7-14/h3-9,11,16,24H,2,10,12-13H2,1H3,(H,22,27)(H,23,25)(H2,28,29,30)/t16-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate?
ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate has a molecular weight of 496.41 g/mol, XLogP of 1.38, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-hydroxy-3-phosphonooxyphenyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate is sourced from PubChem (CID 67926056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).