2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H26INO4 — CID 170073443

IUPAC2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)COC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26INO4/c1-12(2)11-23-16(21)15(20-17(22)24-18(3,4)5)10-13-6-8-14(19)9-7-13/h6-9,12,15H,10-11H2,1-5H3,(H,20,22)/t15-/m0/s1
InChIKeyCDTIQDNOQWGNTN-HNNXBMFYSA-N
MW447.31 g/mol
LogP3.93
Rot. Bonds6

About 2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 170073443) has the molecular formula C18H26INO4 and a molecular weight of 447.31 g/mol. Its IUPAC name is 2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID170073443
Molecular FormulaC18H26INO4
Molecular Weight447.31 g/mol
Exact Mass447.09
IUPAC Name2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)COC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H26INO4/c1-12(2)11-23-16(21)15(20-17(22)24-18(3,4)5)10-13-6-8-14(19)9-7-13/h6-9,12,15H,10-11H2,1-5H3,(H,20,22)/t15-/m0/s1
InChIKeyCDTIQDNOQWGNTN-HNNXBMFYSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 174197521
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
2-methylpropyl (2S)-3-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 129095709
2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126673261
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 170073443) is 2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)COC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CDTIQDNOQWGNTN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26INO4/c1-12(2)11-23-16(21)15(20-17(22)24-18(3,4)5)10-13-6-8-14(19)9-7-13/h6-9,12,15H,10-11H2,1-5H3,(H,20,22)/t15-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 447.31 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-3-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 170073443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).