bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc

C28H38N2O10Zn — CID 11114823

IUPACbis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.[Zn]
InChIInChI=1S/2C14H19NO5.Zn/c2*1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9;/h2*4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18);/t2*11-;/m00./s1
InChIKeyXTYNOALJVYODMN-ISAZSYCMSA-N
MW628.01 g/mol
LogP3.82
Rot. Bonds8

About bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc

bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc (PubChem CID 11114823) has the molecular formula C28H38N2O10Zn and a molecular weight of 628.01 g/mol. Its IUPAC name is bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc.

Molecular Properties

Compound Namebis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
PubChem CID11114823
Molecular FormulaC28H38N2O10Zn
Molecular Weight628.01 g/mol
Exact Mass626.18
IUPAC Namebis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.[Zn]
InChIInChI=1S/2C14H19NO5.Zn/c2*1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9;/h2*4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18);/t2*11-;/m00./s1
InChIKeyXTYNOALJVYODMN-ISAZSYCMSA-N
XLogP3.82
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.01
LogP ≤ 53.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 118521129
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
3-(4-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 21471155
(2R)-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 10324753

Frequently Asked Questions

What is the IUPAC name of bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc?
The IUPAC name of bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc (CID 11114823) is bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc.
What is the SMILES notation for bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc?
The canonical SMILES for bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.[Zn].
What is the InChIKey of bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc?
The InChIKey is XTYNOALJVYODMN-ISAZSYCMSA-N. The full InChI is InChI=1S/2C14H19NO5.Zn/c2*1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9;/h2*4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18);/t2*11-;/m00./s1.
What are the key properties of bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc?
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc has a molecular weight of 628.01 g/mol, XLogP of 3.82, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc is sourced from PubChem (CID 11114823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).