tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C29H42NO10P — CID 98046171

IUPACtert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](COP(=O)(O)OC[C@@H](COCc1ccccc1)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H42NO10P/c1-28(2,3)39-26(31)25(30-27(32)40-29(4,5)6)21-38-41(33,34)37-20-24(36-18-23-15-11-8-12-16-23)19-35-17-22-13-9-7-10-14-22/h7-16,24-25H,17-21H2,1-6H3,(H,30,32)(H,33,34)/t24-,25+/m1/s1
InChIKeyLEFGRLQHFOWKCC-RPBOFIJWSA-N
MW595.63 g/mol
LogP5.16
Rot. Bonds15

About tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 98046171) has the molecular formula C29H42NO10P and a molecular weight of 595.63 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID98046171
Molecular FormulaC29H42NO10P
Molecular Weight595.63 g/mol
Exact Mass595.25
IUPAC Nametert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](COP(=O)(O)OC[C@@H](COCc1ccccc1)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H42NO10P/c1-28(2,3)39-26(31)25(30-27(32)40-29(4,5)6)21-38-41(33,34)37-20-24(36-18-23-15-11-8-12-16-23)19-35-17-22-13-9-7-10-14-22/h7-16,24-25H,17-21H2,1-6H3,(H,30,32)(H,33,34)/t24-,25+/m1/s1
InChIKeyLEFGRLQHFOWKCC-RPBOFIJWSA-N
XLogP5.16
TPSA138.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl 3-[bis[1-(phenylmethoxycarbonylamino)ethoxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162514704
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate
CID 154984292
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
CID 57287716
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid
CID 141260079
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 98046171) is tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](COP(=O)(O)OC[C@@H](COCc1ccccc1)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LEFGRLQHFOWKCC-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H42NO10P/c1-28(2,3)39-26(31)25(30-27(32)40-29(4,5)6)21-38-41(33,34)37-20-24(36-18-23-15-11-8-12-16-23)19-35-17-22-13-9-7-10-14-22/h7-16,24-25H,17-21H2,1-6H3,(H,30,32)(H,33,34)/t24-,25+/m1/s1.
What are the key properties of tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 595.63 g/mol, XLogP of 5.16, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 98046171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).