propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate

C64H104N4O16P4 — CID 158395594

IUPACpropan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)N[P@@](=O)(Oc1ccccc1)C(C)(C)C.CC(C)OC(=O)[C@@H](C)N[P@](=O)(Oc1ccccc1)C(C)(C)C.CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)C(C)(C)C.CC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)C(C)(C)C
InChIInChI=1S/4C16H26NO4P/c4*1-12(2)20-15(18)13(3)17-22(19,16(4,5)6)21-14-10-8-7-9-11-14/h4*7-13H,1-6H3,(H,17,19)/t2*13-,22+;2*13-,22-/m1010/s1
InChIKeyGXMUKPXYDJPKOK-XTRXSOSWSA-N
MW1309.44 g/mol
LogP15.95
Rot. Bonds24

About propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate (PubChem CID 158395594) has the molecular formula C64H104N4O16P4 and a molecular weight of 1309.44 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
PubChem CID158395594
Molecular FormulaC64H104N4O16P4
Molecular Weight1309.44 g/mol
Exact Mass1308.64
IUPAC Namepropan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@@H](C)N[P@@](=O)(Oc1ccccc1)C(C)(C)C.CC(C)OC(=O)[C@@H](C)N[P@](=O)(Oc1ccccc1)C(C)(C)C.CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)C(C)(C)C.CC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)C(C)(C)C
InChIInChI=1S/4C16H26NO4P/c4*1-12(2)20-15(18)13(3)17-22(19,16(4,5)6)21-14-10-8-7-9-11-14/h4*7-13H,1-6H3,(H,17,19)/t2*13-,22+;2*13-,22-/m1010/s1
InChIKeyGXMUKPXYDJPKOK-XTRXSOSWSA-N
XLogP15.95
TPSA258.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.44
LogP ≤ 515.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate (CID 158395594) is propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@@](=O)(Oc1ccccc1)C(C)(C)C.CC(C)OC(=O)[C@@H](C)N[P@](=O)(Oc1ccccc1)C(C)(C)C.CC(C)OC(=O)[C@H](C)N[P@@](=O)(Oc1ccccc1)C(C)(C)C.CC(C)OC(=O)[C@H](C)N[P@](=O)(Oc1ccccc1)C(C)(C)C.
What is the InChIKey of propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate?
The InChIKey is GXMUKPXYDJPKOK-XTRXSOSWSA-N. The full InChI is InChI=1S/4C16H26NO4P/c4*1-12(2)20-15(18)13(3)17-22(19,16(4,5)6)21-14-10-8-7-9-11-14/h4*7-13H,1-6H3,(H,17,19)/t2*13-,22+;2*13-,22-/m1010/s1.
What are the key properties of propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate has a molecular weight of 1309.44 g/mol, XLogP of 15.95, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[tert-butyl(phenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 158395594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).