tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate

C16H23IN2O3 — CID 102474491

IUPACtert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C16H23IN2O3/c1-10(2)13(19-15(21)22-16(3,4)5)14(20)18-12-8-6-11(17)7-9-12/h6-10,13H,1-5H3,(H,18,20)(H,19,21)/t13-/m0/s1
InChIKeyLCRKFVFSAPEDMP-ZDUSSCGKSA-N
MW418.28 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 102474491) has the molecular formula C16H23IN2O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID102474491
Molecular FormulaC16H23IN2O3
Molecular Weight418.28 g/mol
Exact Mass418.08
IUPAC Nametert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C16H23IN2O3/c1-10(2)13(19-15(21)22-16(3,4)5)14(20)18-12-8-6-11(17)7-9-12/h6-10,13H,1-5H3,(H,18,20)(H,19,21)/t13-/m0/s1
InChIKeyLCRKFVFSAPEDMP-ZDUSSCGKSA-N
XLogP3.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110677956
tert-butyl N-[(2S)-3-methyl-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxobutan-2-yl]carbamate
CID 156779332
tert-butyl N-[3-methyl-1-oxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)anilino]butan-2-yl]carbamate
CID 110613795
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
tert-butyl N-[3-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate
CID 110608078
(2R)-2-[(2,2-diphenylacetyl)amino]-N-(4-iodophenyl)-3-methylbutanamide
CID 40592995
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(prop-2-ynylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 130361296
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
(4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
CID 174913092
5-[4-(bromomethyl)anilino]-4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
CID 174913093

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 102474491) is tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LCRKFVFSAPEDMP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23IN2O3/c1-10(2)13(19-15(21)22-16(3,4)5)14(20)18-12-8-6-11(17)7-9-12/h6-10,13H,1-5H3,(H,18,20)(H,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 418.28 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 102474491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).