ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate

C29H42NO8P — CID 129132241

IUPACethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(O)P(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C29H42NO8P/c1-8-35-25(31)24(30-27(33)36-20-22-17-13-10-14-18-22)23(19-21-15-11-9-12-16-21)26(32)39(34,37-28(2,3)4)38-29(5,6)7/h9-18,23-24,26,32H,8,19-20H2,1-7H3,(H,30,33)/t23-,24+,26?/m1/s1
InChIKeySSMWDNDNWRTWHE-QDQVWJFBSA-N
MW563.63 g/mol
LogP5.85
Rot. Bonds12

About ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate

ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 129132241) has the molecular formula C29H42NO8P and a molecular weight of 563.63 g/mol. Its IUPAC name is ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID129132241
Molecular FormulaC29H42NO8P
Molecular Weight563.63 g/mol
Exact Mass563.26
IUPAC Nameethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(O)P(=O)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C29H42NO8P/c1-8-35-25(31)24(30-27(33)36-20-22-17-13-10-14-18-22)23(19-21-15-11-9-12-16-21)26(32)39(34,37-28(2,3)4)38-29(5,6)7/h9-18,23-24,26,32H,8,19-20H2,1-7H3,(H,30,33)/t23-,24+,26?/m1/s1
InChIKeySSMWDNDNWRTWHE-QDQVWJFBSA-N
XLogP5.85
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
[(2S)-2-benzyl-3-ethoxy-3-oxopropyl]-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 24828441
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate
CID 102299369
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 140641773
tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
CID 101443831
benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate
CID 59913356
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate (CID 129132241) is ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate is CCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(O)P(=O)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is SSMWDNDNWRTWHE-QDQVWJFBSA-N. The full InChI is InChI=1S/C29H42NO8P/c1-8-35-25(31)24(30-27(33)36-20-22-17-13-10-14-18-22)23(19-21-15-11-9-12-16-21)26(32)39(34,37-28(2,3)4)38-29(5,6)7/h9-18,23-24,26,32H,8,19-20H2,1-7H3,(H,30,33)/t23-,24+,26?/m1/s1.
What are the key properties of ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate?
ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 563.63 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-benzyl-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-4-hydroxy-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 129132241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).