tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

C23H28IN3O5 — CID 132595450

IUPACtert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)Nc1cc(OCc2ccccc2)ccc1I
InChIInChI=1S/C23H28IN3O5/c1-15(26-20(28)13-25-22(30)32-23(2,3)4)21(29)27-19-12-17(10-11-18(19)24)31-14-16-8-6-5-7-9-16/h5-12,15H,13-14H2,1-4H3,(H,25,30)(H,26,28)(H,27,29)/t15-/m1/s1
InChIKeyMBYYUSSGEYTMEC-OAHLLOKOSA-N
MW553.40 g/mol
LogP3.84
Rot. Bonds8

About tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 132595450) has the molecular formula C23H28IN3O5 and a molecular weight of 553.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID132595450
Molecular FormulaC23H28IN3O5
Molecular Weight553.40 g/mol
Exact Mass553.11
IUPAC Nametert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
SMILESC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)Nc1cc(OCc2ccccc2)ccc1I
InChIInChI=1S/C23H28IN3O5/c1-15(26-20(28)13-25-22(30)32-23(2,3)4)21(29)27-19-12-17(10-11-18(19)24)31-14-16-8-6-5-7-9-16/h5-12,15H,13-14H2,1-4H3,(H,25,30)(H,26,28)(H,27,29)/t15-/m1/s1
InChIKeyMBYYUSSGEYTMEC-OAHLLOKOSA-N
XLogP3.84
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.40
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259
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CID 3691843
tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 7073096
tert-butyl N-[2-[[(2S)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 124715992
(2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide
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tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952
tert-butyl N-[2-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 176555922
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
benzyl 2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 131720212

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate (CID 132595450) is tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is C[C@@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)Nc1cc(OCc2ccccc2)ccc1I.
What is the InChIKey of tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is MBYYUSSGEYTMEC-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28IN3O5/c1-15(26-20(28)13-25-22(30)32-23(2,3)4)21(29)27-19-12-17(10-11-18(19)24)31-14-16-8-6-5-7-9-16/h5-12,15H,13-14H2,1-4H3,(H,25,30)(H,26,28)(H,27,29)/t15-/m1/s1.
What are the key properties of tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 553.40 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 132595450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).