(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C40H46BBrCl2N2O10 — CID 159992496

IUPAC(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClNO4.C14H18BrNO4.C6H6BClO2/c1-20(2,3)26-19(25)22-17(18(23)24)11-13-7-9-14(10-8-13)15-5-4-6-16(21)12-15;1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9;8-6-3-1-2-5(4-6)7(9)10/h4-10,12,17H,11H2,1-3H3,(H,22,25)(H,23,24);4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);1-4,9-10H/t17-;11-;/m00./s1
InChIKeyOHCXFAAXFOFVMP-DDXHIYCESA-N
MW876.43 g/mol
LogP7.52
Rot. Bonds10

About (2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 159992496) has the molecular formula C40H46BBrCl2N2O10 and a molecular weight of 876.43 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID159992496
Molecular FormulaC40H46BBrCl2N2O10
Molecular Weight876.43 g/mol
Exact Mass874.18
IUPAC Name(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClNO4.C14H18BrNO4.C6H6BClO2/c1-20(2,3)26-19(25)22-17(18(23)24)11-13-7-9-14(10-8-13)15-5-4-6-16(21)12-15;1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9;8-6-3-1-2-5(4-6)7(9)10/h4-10,12,17H,11H2,1-3H3,(H,22,25)(H,23,24);4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);1-4,9-10H/t17-;11-;/m00./s1
InChIKeyOHCXFAAXFOFVMP-DDXHIYCESA-N
XLogP7.52
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.43
LogP ≤ 57.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

benzyl (2S)-2-amino-3-[4-(3-chlorophenyl)phenyl]propanoate;benzyl (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate;(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethyl (2R)-2-(trifluoromethylsulfonyloxy)propanoate;hydrochloride
CID 161354180
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoic acid
CID 58280522
(2S)-3-[3-(4-methoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815453
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456
methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607730
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
ethyl (E,4R)-5-[4-(3-chlorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 59608250

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 159992496) is (2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O.OB(O)c1cccc(Cl)c1.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is OHCXFAAXFOFVMP-DDXHIYCESA-N. The full InChI is InChI=1S/C20H22ClNO4.C14H18BrNO4.C6H6BClO2/c1-20(2,3)26-19(25)22-17(18(23)24)11-13-7-9-14(10-8-13)15-5-4-6-16(21)12-15;1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9;8-6-3-1-2-5(4-6)7(9)10/h4-10,12,17H,11H2,1-3H3,(H,22,25)(H,23,24);4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);1-4,9-10H/t17-;11-;/m00./s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 876.43 g/mol, XLogP of 7.52, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 159992496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).