tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate

C26H36NO6P — CID 67831648

IUPACtert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate
SMILESCO[P@](=O)(CCNC(=O)OCc1ccccc1)CC(CCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36NO6P/c1-26(2,3)33-24(28)23(16-15-21-11-7-5-8-12-21)20-34(30,31-4)18-17-27-25(29)32-19-22-13-9-6-10-14-22/h5-14,23H,15-20H2,1-4H3,(H,27,29)/t23?,34-/m1/s1
InChIKeyPDIKPJCZAOLVCW-QISPJVBOSA-N
MW489.55 g/mol
LogP5.43
Rot. Bonds12

About tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate

tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate (PubChem CID 67831648) has the molecular formula C26H36NO6P and a molecular weight of 489.55 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate
PubChem CID67831648
Molecular FormulaC26H36NO6P
Molecular Weight489.55 g/mol
Exact Mass489.23
IUPAC Nametert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate
SMILESCO[P@](=O)(CCNC(=O)OCc1ccccc1)CC(CCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36NO6P/c1-26(2,3)33-24(28)23(16-15-21-11-7-5-8-12-21)20-34(30,31-4)18-17-27-25(29)32-19-22-13-9-6-10-14-22/h5-14,23H,15-20H2,1-4H3,(H,27,29)/t23?,34-/m1/s1
InChIKeyPDIKPJCZAOLVCW-QISPJVBOSA-N
XLogP5.43
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.43
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 3-[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoate
CID 67908233
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 14406836
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
tert-butyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 71275618
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
methyl 2-hydroxy-3,3-diphenyl-3-[2-(phenylmethoxycarbonylamino)ethoxy]propanoate
CID 18675620
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11659997

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate?
The IUPAC name of tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate (CID 67831648) is tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate is CO[P@](=O)(CCNC(=O)OCc1ccccc1)CC(CCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate?
The InChIKey is PDIKPJCZAOLVCW-QISPJVBOSA-N. The full InChI is InChI=1S/C26H36NO6P/c1-26(2,3)33-24(28)23(16-15-21-11-7-5-8-12-21)20-34(30,31-4)18-17-27-25(29)32-19-22-13-9-6-10-14-22/h5-14,23H,15-20H2,1-4H3,(H,27,29)/t23?,34-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate?
tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate has a molecular weight of 489.55 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-4-phenylbutanoate is sourced from PubChem (CID 67831648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).