(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid

C17H23IN2O6 — CID 24764373

IUPAC(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
SMILESCOc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O)cc1I
InChIInChI=1S/C17H23IN2O6/c1-9(15(22)23)19-14(21)13(20-16(24)26-17(2,3)4)10-6-7-12(25-5)11(18)8-10/h6-9,13H,1-5H3,(H,19,21)(H,20,24)(H,22,23)/t9-,13-/m0/s1
InChIKeyWHESHLLGXRTQDU-ZANVPECISA-N
MW478.28 g/mol
LogP2.45
Rot. Bonds6

About (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid

(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid (PubChem CID 24764373) has the molecular formula C17H23IN2O6 and a molecular weight of 478.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
PubChem CID24764373
Molecular FormulaC17H23IN2O6
Molecular Weight478.28 g/mol
Exact Mass478.06
IUPAC Name(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
SMILESCOc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O)cc1I
InChIInChI=1S/C17H23IN2O6/c1-9(15(22)23)19-14(21)13(20-16(24)26-17(2,3)4)10-6-7-12(25-5)11(18)8-10/h6-9,13H,1-5H3,(H,19,21)(H,20,24)(H,22,23)/t9-,13-/m0/s1
InChIKeyWHESHLLGXRTQDU-ZANVPECISA-N
XLogP2.45
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetic acid
CID 141224510
3-(2-methoxy-5-propan-2-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880601
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
methyl (2R,5S)-5-(3-iodo-4-methoxyphenyl)-2-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxopentanoate
CID 157295659
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 126628742
(2S)-2-[[(2R)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-iodophenyl]-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 11050684
(2S)-2-[[(2S)-2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 156534930
2-[[2-(4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 156534933
tert-butyl N-[(1R)-2-(hepta-1,6-dien-4-ylamino)-1-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]carbamate
CID 102456999

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid (CID 24764373) is (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid is COc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O)cc1I.
What is the InChIKey of (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid?
The InChIKey is WHESHLLGXRTQDU-ZANVPECISA-N. The full InChI is InChI=1S/C17H23IN2O6/c1-9(15(22)23)19-14(21)13(20-16(24)26-17(2,3)4)10-6-7-12(25-5)11(18)8-10/h6-9,13H,1-5H3,(H,19,21)(H,20,24)(H,22,23)/t9-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid has a molecular weight of 478.28 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 24764373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).