benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate

C19H23N4O4P — CID 91588543

IUPACbenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1cn(CC#P)nn1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H23N4O4P/c1-19(2,3)27-18(25)20-16(11-15-12-23(9-10-28)22-21-15)17(24)26-13-14-7-5-4-6-8-14/h4-8,12,16H,9,11,13H2,1-3H3,(H,20,25)
InChIKeyREJIGRNRAXGKSW-UHFFFAOYSA-N
MW402.39 g/mol
LogP2.83
Rot. Bonds7

About benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate (PubChem CID 91588543) has the molecular formula C19H23N4O4P and a molecular weight of 402.39 g/mol. Its IUPAC name is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate.

Molecular Properties

Compound Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate
PubChem CID91588543
Molecular FormulaC19H23N4O4P
Molecular Weight402.39 g/mol
Exact Mass402.15
IUPAC Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1cn(CC#P)nn1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H23N4O4P/c1-19(2,3)27-18(25)20-16(11-15-12-23(9-10-28)22-21-15)17(24)26-13-14-7-5-4-6-8-14/h4-8,12,16H,9,11,13H2,1-3H3,(H,20,25)
InChIKeyREJIGRNRAXGKSW-UHFFFAOYSA-N
XLogP2.83
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 140556342
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[[10-[[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropoxy]triazol-1-yl]methyl]anthracen-9-yl]methyl]triazol-4-yl]oxypropanoate
CID 102417737
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane
CID 90859643
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate?
The IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate (CID 91588543) is benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate.
What is the SMILES notation for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate?
The canonical SMILES for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate is CC(C)(C)OC(=O)NC(Cc1cn(CC#P)nn1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate?
The InChIKey is REJIGRNRAXGKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N4O4P/c1-19(2,3)27-18(25)20-16(11-15-12-23(9-10-28)22-21-15)17(24)26-13-14-7-5-4-6-8-14/h4-8,12,16H,9,11,13H2,1-3H3,(H,20,25).
What are the key properties of benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate?
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate has a molecular weight of 402.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(2-phosphanylidyneethyl)triazol-4-yl]propanoate is sourced from PubChem (CID 91588543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).