methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate

C18H25IN2O6 — CID 135347745

IUPACmethyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(O)c(I)c1)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25IN2O6/c1-10(20-17(25)27-18(2,3)4)15(23)21-13(16(24)26-5)9-11-6-7-14(22)12(19)8-11/h6-8,10,13,22H,9H2,1-5H3,(H,20,25)(H,21,23)
InChIKeyJGPSPXHPKGUYJV-UHFFFAOYSA-N
MW492.31 g/mol
LogP2.11
Rot. Bonds6

About methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate

methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate (PubChem CID 135347745) has the molecular formula C18H25IN2O6 and a molecular weight of 492.31 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
PubChem CID135347745
Molecular FormulaC18H25IN2O6
Molecular Weight492.31 g/mol
Exact Mass492.08
IUPAC Namemethyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(O)c(I)c1)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25IN2O6/c1-10(20-17(25)27-18(2,3)4)15(23)21-13(16(24)26-5)9-11-6-7-14(22)12(19)8-11/h6-8,10,13,22H,9H2,1-5H3,(H,20,25)(H,21,23)
InChIKeyJGPSPXHPKGUYJV-UHFFFAOYSA-N
XLogP2.11
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 54198751
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-oxo-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 59897167
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066
3-(4-hydroxy-3-iodophenyl)-2-(methoxycarbonylamino)propanoic acid
CID 22084039
methyl (2S)-3-[3-(3,4-dihydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139908930
methyl (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54474618

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate?
The IUPAC name of methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate (CID 135347745) is methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate.
What is the SMILES notation for methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate?
The canonical SMILES for methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate is COC(=O)C(Cc1ccc(O)c(I)c1)NC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate?
The InChIKey is JGPSPXHPKGUYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25IN2O6/c1-10(20-17(25)27-18(2,3)4)15(23)21-13(16(24)26-5)9-11-6-7-14(22)12(19)8-11/h6-8,10,13,22H,9H2,1-5H3,(H,20,25)(H,21,23).
What are the key properties of methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate?
methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate has a molecular weight of 492.31 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate is sourced from PubChem (CID 135347745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).