methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate

C27H26Cl3NO4 — CID 167455847

IUPACmethyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OC(c1ccccc1)C(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C27H26Cl3NO4/c1-27(2,19-10-7-11-20(28)16-19)24(18-8-5-4-6-9-18)35-26(33)31-23(25(32)34-3)15-17-12-13-21(29)22(30)14-17/h4-14,16,23-24H,15H2,1-3H3,(H,31,33)/t23-,24?/m0/s1
InChIKeyLIINXCIRHOBMRW-UXMRNZNESA-N
MW534.87 g/mol
LogP7.18
Rot. Bonds8

About methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate

methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate (PubChem CID 167455847) has the molecular formula C27H26Cl3NO4 and a molecular weight of 534.87 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate
PubChem CID167455847
Molecular FormulaC27H26Cl3NO4
Molecular Weight534.87 g/mol
Exact Mass533.09
IUPAC Namemethyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OC(c1ccccc1)C(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C27H26Cl3NO4/c1-27(2,19-10-7-11-20(28)16-19)24(18-8-5-4-6-9-18)35-26(33)31-23(25(32)34-3)15-17-12-13-21(29)22(30)14-17/h4-14,16,23-24H,15H2,1-3H3,(H,31,33)/t23-,24?/m0/s1
InChIKeyLIINXCIRHOBMRW-UXMRNZNESA-N
XLogP7.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[2-(3-chlorophenyl)-1-(4-fluorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoate
CID 156883674
methyl (2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 6588185
methyl (2S)-3-(3-chlorophenyl)-2-(ethoxycarbonylamino)propanoate
CID 46900288
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]-3-phenylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 167455386
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoro-1-phenylethoxy]carbonylamino]hexanoic acid
CID 167455508
[(1R)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2R)-2-formyl-1-hydroxyhexan-2-yl]carbamate
CID 167455657
methyl 2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate
CID 175380106
methyl (2S)-2-[1,2-bis(3-chlorophenyl)ethoxycarbonylamino]-4-methylpentanoate
CID 156883884
methyl (2S)-2-[[(2S)-2-[[1,2-bis(3-chlorophenyl)-2-methylpropoxy]carbonylamino]-3-cyclohexylpropanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884301
[(1S)-2-(3-chlorophenyl)-2-methyl-1-phenylpropyl] N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 167455558
(2S)-2-[[1-(3-chlorophenyl)-1,1-difluoro-3-methylbutan-2-yl]oxycarbonylamino]-3-phenylpropanoic acid
CID 167455419

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate (CID 167455847) is methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OC(c1ccccc1)C(C)(C)c1cccc(Cl)c1.
What is the InChIKey of methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate?
The InChIKey is LIINXCIRHOBMRW-UXMRNZNESA-N. The full InChI is InChI=1S/C27H26Cl3NO4/c1-27(2,19-10-7-11-20(28)16-19)24(18-8-5-4-6-9-18)35-26(33)31-23(25(32)34-3)15-17-12-13-21(29)22(30)14-17/h4-14,16,23-24H,15H2,1-3H3,(H,31,33)/t23-,24?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate?
methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate has a molecular weight of 534.87 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(3-chlorophenyl)-2-methyl-1-phenylpropoxy]carbonylamino]-3-(3,4-dichlorophenyl)propanoate is sourced from PubChem (CID 167455847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).