ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate

C22H29N2O6P — CID 71121798

IUPACethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H29N2O6P/c1-3-28-21(25)18(2)24-31(27,30-20-13-8-5-9-14-20)16-10-15-23-22(26)29-17-19-11-6-4-7-12-19/h4-9,11-14,18H,3,10,15-17H2,1-2H3,(H,23,26)(H,24,27)/t18-,31?/m0/s1
InChIKeyDBGZVCJKOIBWIX-AHWGAIPKSA-N
MW448.46 g/mol
LogP4.12
Rot. Bonds12

About ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate

ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate (PubChem CID 71121798) has the molecular formula C22H29N2O6P and a molecular weight of 448.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate
PubChem CID71121798
Molecular FormulaC22H29N2O6P
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC Nameethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H29N2O6P/c1-3-28-21(25)18(2)24-31(27,30-20-13-8-5-9-14-20)16-10-15-23-22(26)29-17-19-11-6-4-7-12-19/h4-9,11-14,18H,3,10,15-17H2,1-2H3,(H,23,26)(H,24,27)/t18-,31?/m0/s1
InChIKeyDBGZVCJKOIBWIX-AHWGAIPKSA-N
XLogP4.12
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670
benzyl N-(2-diphenoxyphosphorylethyl)carbamate
CID 59131482
dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 19090857
benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 153387978
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
ethyl (2S)-2-[[[(2R)-1-(methylamino)propan-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
CID 71120514
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane
CID 166454062

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate (CID 71121798) is ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)OCc1ccccc1)Oc1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate?
The InChIKey is DBGZVCJKOIBWIX-AHWGAIPKSA-N. The full InChI is InChI=1S/C22H29N2O6P/c1-3-28-21(25)18(2)24-31(27,30-20-13-8-5-9-14-20)16-10-15-23-22(26)29-17-19-11-6-4-7-12-19/h4-9,11-14,18H,3,10,15-17H2,1-2H3,(H,23,26)(H,24,27)/t18-,31?/m0/s1.
What are the key properties of ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate?
ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate has a molecular weight of 448.46 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate is sourced from PubChem (CID 71121798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).