benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate

C20H20I2N2O4 — CID 11758370

IUPACbenzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
SMILESCC(=O)CNC(=O)[C@H](Cc1ccc(I)c(I)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H20I2N2O4/c1-13(25)11-23-19(26)18(10-15-7-8-16(21)17(22)9-15)24-20(27)28-12-14-5-3-2-4-6-14/h2-9,18H,10-12H2,1H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeySHZKAQXFPISBPA-SFHVURJKSA-N
MW606.20 g/mol
LogP3.44
Rot. Bonds8

About benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate

benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate (PubChem CID 11758370) has the molecular formula C20H20I2N2O4 and a molecular weight of 606.20 g/mol. Its IUPAC name is benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
PubChem CID11758370
Molecular FormulaC20H20I2N2O4
Molecular Weight606.20 g/mol
Exact Mass605.95
IUPAC Namebenzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
SMILESCC(=O)CNC(=O)[C@H](Cc1ccc(I)c(I)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H20I2N2O4/c1-13(25)11-23-19(26)18(10-15-7-8-16(21)17(22)9-15)24-20(27)28-12-14-5-3-2-4-6-14/h2-9,18H,10-12H2,1H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeySHZKAQXFPISBPA-SFHVURJKSA-N
XLogP3.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.20
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 10461578
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
methyl 2-[[2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetate
CID 91557425
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
benzyl N-[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate;dihydroxy(oxo)phosphanium
CID 70147740
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 155550140

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate (CID 11758370) is benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate is CC(=O)CNC(=O)[C@H](Cc1ccc(I)c(I)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate?
The InChIKey is SHZKAQXFPISBPA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20I2N2O4/c1-13(25)11-23-19(26)18(10-15-7-8-16(21)17(22)9-15)24-20(27)28-12-14-5-3-2-4-6-14/h2-9,18H,10-12H2,1H3,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate?
benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate has a molecular weight of 606.20 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-(3,4-diiodophenyl)-1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate is sourced from PubChem (CID 11758370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).