methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate

C19H26INO5 — CID 101415003

IUPACmethyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](N(C(=O)OC(C)(C)C)C(=O)c1ccccc1I)C(C)(C)C
InChIInChI=1S/C19H26INO5/c1-18(2,3)14(16(23)25-7)21(17(24)26-19(4,5)6)15(22)12-10-8-9-11-13(12)20/h8-11,14H,1-7H3/t14-/m1/s1
InChIKeyRUYPTFDAUZPLJG-CQSZACIVSA-N
MW475.32 g/mol
LogP4.26
Rot. Bonds3

About methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate

methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate (PubChem CID 101415003) has the molecular formula C19H26INO5 and a molecular weight of 475.32 g/mol. Its IUPAC name is methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate
PubChem CID101415003
Molecular FormulaC19H26INO5
Molecular Weight475.32 g/mol
Exact Mass475.09
IUPAC Namemethyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](N(C(=O)OC(C)(C)C)C(=O)c1ccccc1I)C(C)(C)C
InChIInChI=1S/C19H26INO5/c1-18(2,3)14(16(23)25-7)21(17(24)26-19(4,5)6)15(22)12-10-8-9-11-13(12)20/h8-11,14H,1-7H3/t14-/m1/s1
InChIKeyRUYPTFDAUZPLJG-CQSZACIVSA-N
XLogP4.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-iodobenzoyl)-methylamino]propanoate
CID 100647713
methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 58650477
methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate
CID 129189325
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
methyl 2-[1-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]benzoate
CID 70137187
methyl 2-chloro-3-[(2-iodobenzoyl)amino]propanoate
CID 103492717
tert-butyl N-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-benzhydrylcarbamate
CID 70053306
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-naphthalen-2-yl-4-oxobutanoate
CID 162417631
tert-butyl N-(2-iodophenyl)-N-[(2-iodophenyl)carbamoyl]carbamate
CID 171397270
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-iodobenzamide
CID 103712714
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate
CID 101155770
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate (CID 101415003) is methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate is COC(=O)[C@@H](N(C(=O)OC(C)(C)C)C(=O)c1ccccc1I)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate?
The InChIKey is RUYPTFDAUZPLJG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26INO5/c1-18(2,3)14(16(23)25-7)21(17(24)26-19(4,5)6)15(22)12-10-8-9-11-13(12)20/h8-11,14H,1-7H3/t14-/m1/s1.
What are the key properties of methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate?
methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate has a molecular weight of 475.32 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-iodobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 101415003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).