tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C24H35IN2O7 — CID 118145538

IUPACtert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)Nc1ccc(I)cc1C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35IN2O7/c1-22(2,3)32-19(29)17(27-21(31)34-24(7,8)9)13-18(28)15-12-14(25)10-11-16(15)26-20(30)33-23(4,5)6/h10-12,17H,13H2,1-9H3,(H,26,30)(H,27,31)/t17-/m0/s1
InChIKeyFAGXRSBCDZPFMO-KRWDZBQOSA-N
MW590.46 g/mol
LogP5.45
Rot. Bonds6

About tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 118145538) has the molecular formula C24H35IN2O7 and a molecular weight of 590.46 g/mol. Its IUPAC name is tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID118145538
Molecular FormulaC24H35IN2O7
Molecular Weight590.46 g/mol
Exact Mass590.15
IUPAC Nametert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)Nc1ccc(I)cc1C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35IN2O7/c1-22(2,3)32-19(29)17(27-21(31)34-24(7,8)9)13-18(28)15-12-14(25)10-11-16(15)26-20(30)33-23(4,5)6/h10-12,17H,13H2,1-9H3,(H,26,30)(H,27,31)/t17-/m0/s1
InChIKeyFAGXRSBCDZPFMO-KRWDZBQOSA-N
XLogP5.45
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.46
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate
CID 176806470
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate
CID 134814577
tert-butyl 4-[4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoate
CID 148605244
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 126339869
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhex-5-ynoate
CID 134868456
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 68832286
tert-butyl (2S)-5-[2-(fluoromethyl)-4-methylanilino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 155655099

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 118145538) is tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)Nc1ccc(I)cc1C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is FAGXRSBCDZPFMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H35IN2O7/c1-22(2,3)32-19(29)17(27-21(31)34-24(7,8)9)13-18(28)15-12-14(25)10-11-16(15)26-20(30)33-23(4,5)6/h10-12,17H,13H2,1-9H3,(H,26,30)(H,27,31)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 590.46 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[5-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 118145538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).