methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C22H36NO6P — CID 140641773

IUPACmethyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CP(=O)(OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H36NO6P/c1-16(15-30(26,22(5,6)7)29-21(2,3)4)18(19(24)27-8)23-20(25)28-14-17-12-10-9-11-13-17/h9-13,16,18H,14-15H2,1-8H3,(H,23,25)/t16-,18-,30?/m0/s1
InChIKeyZGUBGTPSRCXLNQ-SIEFVGKQSA-N
MW441.51 g/mol
LogP4.98
Rot. Bonds8

About methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 140641773) has the molecular formula C22H36NO6P and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID140641773
Molecular FormulaC22H36NO6P
Molecular Weight441.51 g/mol
Exact Mass441.23
IUPAC Namemethyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CP(=O)(OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H36NO6P/c1-16(15-30(26,22(5,6)7)29-21(2,3)4)18(19(24)27-8)23-20(25)28-14-17-12-10-9-11-13-17/h9-13,16,18H,14-15H2,1-8H3,(H,23,25)/t16-,18-,30?/m0/s1
InChIKeyZGUBGTPSRCXLNQ-SIEFVGKQSA-N
XLogP4.98
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S,3S)-4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)-4-trimethylsilyloxybutanoate
CID 102299369
methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 162415252
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 101220368
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
(2-carboxyoxy-2-methylpropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931595

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 140641773) is methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)CP(=O)(OC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ZGUBGTPSRCXLNQ-SIEFVGKQSA-N. The full InChI is InChI=1S/C22H36NO6P/c1-16(15-30(26,22(5,6)7)29-21(2,3)4)18(19(24)27-8)23-20(25)28-14-17-12-10-9-11-13-17/h9-13,16,18H,14-15H2,1-8H3,(H,23,25)/t16-,18-,30?/m0/s1.
What are the key properties of methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 441.51 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 140641773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).