tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate

C23H28IN3O6 — CID 10257410

IUPACtert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate
SMILESCN(NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28IN3O6/c1-23(2,3)33-22(31)27(4)26-20(29)18(13-16-10-11-19(28)17(24)12-16)25-21(30)32-14-15-8-6-5-7-9-15/h5-12,18,28H,13-14H2,1-4H3,(H,25,30)(H,26,29)/t18-/m0/s1
InChIKeyZUQAEQVYGTWWNQ-SFHVURJKSA-N
MW569.40 g/mol
LogP3.73
Rot. Bonds6

About tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate

tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate (PubChem CID 10257410) has the molecular formula C23H28IN3O6 and a molecular weight of 569.40 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate
PubChem CID10257410
Molecular FormulaC23H28IN3O6
Molecular Weight569.40 g/mol
Exact Mass569.10
IUPAC Nametert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate
SMILESCN(NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28IN3O6/c1-23(2,3)33-22(31)27(4)26-20(29)18(13-16-10-11-19(28)17(24)12-16)25-21(30)32-14-15-8-6-5-7-9-15/h5-12,18,28H,13-14H2,1-4H3,(H,25,30)(H,26,29)/t18-/m0/s1
InChIKeyZUQAEQVYGTWWNQ-SFHVURJKSA-N
XLogP3.73
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.40
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 10461578
tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 59897167
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 11758370
(2S)-3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]naphthalen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155588312
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
benzyl N-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 73319686
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 135347745
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
(2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 135236648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate (CID 10257410) is tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate is CN(NC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate?
The InChIKey is ZUQAEQVYGTWWNQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28IN3O6/c1-23(2,3)33-22(31)27(4)26-20(29)18(13-16-10-11-19(28)17(24)12-16)25-21(30)32-14-15-8-6-5-7-9-15/h5-12,18,28H,13-14H2,1-4H3,(H,25,30)(H,26,29)/t18-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate?
tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate has a molecular weight of 569.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate is sourced from PubChem (CID 10257410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).