tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate

C21H25IN2O5 — CID 143188420

IUPACtert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)Nc1ccc(OCc2ccc(I)cc2)cc1
InChIInChI=1S/C21H25IN2O5/c1-21(2,3)29-20(27)24-18(12-25)19(26)23-16-8-10-17(11-9-16)28-13-14-4-6-15(22)7-5-14/h4-11,18,25H,12-13H2,1-3H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyFVPYZAJGGYEJDY-SFHVURJKSA-N
MW512.34 g/mol
LogP3.69
Rot. Bonds7

About tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 143188420) has the molecular formula C21H25IN2O5 and a molecular weight of 512.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID143188420
Molecular FormulaC21H25IN2O5
Molecular Weight512.34 g/mol
Exact Mass512.08
IUPAC Nametert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO)C(=O)Nc1ccc(OCc2ccc(I)cc2)cc1
InChIInChI=1S/C21H25IN2O5/c1-21(2,3)29-20(27)24-18(12-25)19(26)23-16-8-10-17(11-9-16)28-13-14-4-6-15(22)7-5-14/h4-11,18,25H,12-13H2,1-3H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyFVPYZAJGGYEJDY-SFHVURJKSA-N
XLogP3.69
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.34
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3098841
tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 102474491
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyanilino)pentanoate
CID 134599557
tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 69492394
tert-butyl N-[3-hydroxy-1-(3-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 22501705
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
4-[[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 90037769

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate (CID 143188420) is tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO)C(=O)Nc1ccc(OCc2ccc(I)cc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is FVPYZAJGGYEJDY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25IN2O5/c1-21(2,3)29-20(27)24-18(12-25)19(26)23-16-8-10-17(11-9-16)28-13-14-4-6-15(22)7-5-14/h4-11,18,25H,12-13H2,1-3H3,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 512.34 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 143188420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).