(4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate

C34H32BrNO7S — CID 102340237

IUPAC(4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
SMILESCOc1ccc(COC(=O)[C@@](C)(C(=O)Sc2ccc(OC)cc2)[C@H](NC(=O)OCc2ccccc2)c2ccccc2Br)cc1
InChIInChI=1S/C34H32BrNO7S/c1-34(32(38)44-27-19-17-26(41-3)18-20-27,31(37)42-21-24-13-15-25(40-2)16-14-24)30(28-11-7-8-12-29(28)35)36-33(39)43-22-23-9-5-4-6-10-23/h4-20,30H,21-22H2,1-3H3,(H,36,39)/t30-,34+/m1/s1
InChIKeyHQMRSFGJOBVDMJ-HKFHRXRESA-N
MW678.60 g/mol
LogP7.50
Rot. Bonds12

About (4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate

(4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate (PubChem CID 102340237) has the molecular formula C34H32BrNO7S and a molecular weight of 678.60 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
PubChem CID102340237
Molecular FormulaC34H32BrNO7S
Molecular Weight678.60 g/mol
Exact Mass677.11
IUPAC Name(4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate
SMILESCOc1ccc(COC(=O)[C@@](C)(C(=O)Sc2ccc(OC)cc2)[C@H](NC(=O)OCc2ccccc2)c2ccccc2Br)cc1
InChIInChI=1S/C34H32BrNO7S/c1-34(32(38)44-27-19-17-26(41-3)18-20-27,31(37)42-21-24-13-15-25(40-2)16-14-24)30(28-11-7-8-12-29(28)35)36-33(39)43-22-23-9-5-4-6-10-23/h4-20,30H,21-22H2,1-3H3,(H,36,39)/t30-,34+/m1/s1
InChIKeyHQMRSFGJOBVDMJ-HKFHRXRESA-N
XLogP7.50
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.60
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1S)-1-(2-bromophenyl)ethyl]carbamate
CID 130164899
benzyl N-[4-bromo-2,2,3,3-tetrafluoro-1-(4-methoxyphenyl)pent-4-enyl]carbamate
CID 177492413
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
(4-methoxyphenyl)methyl 3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfanylcarbonyl-2-methyl-4-nitrobutanoate
CID 102335165
(4-methoxyphenyl)methyl 2,2-dimethyl-5-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxypentanoate
CID 23387549
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
(2S,3R)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid;(2R,3S)-3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159273376
4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid
CID 70010416
(4-methoxyphenyl)methyl 2-(4-methoxyphenyl)sulfanylcarbonyl-2-[1-methyl-2-oxo-3-(phenylmethoxycarbonylamino)indol-3-yl]pent-4-ynoate
CID 122374398
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate (CID 102340237) is (4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate is COc1ccc(COC(=O)[C@@](C)(C(=O)Sc2ccc(OC)cc2)[C@H](NC(=O)OCc2ccccc2)c2ccccc2Br)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate?
The InChIKey is HQMRSFGJOBVDMJ-HKFHRXRESA-N. The full InChI is InChI=1S/C34H32BrNO7S/c1-34(32(38)44-27-19-17-26(41-3)18-20-27,31(37)42-21-24-13-15-25(40-2)16-14-24)30(28-11-7-8-12-29(28)35)36-33(39)43-22-23-9-5-4-6-10-23/h4-20,30H,21-22H2,1-3H3,(H,36,39)/t30-,34+/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate?
(4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate has a molecular weight of 678.60 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S)-2-[(S)-(2-bromophenyl)-(phenylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)sulfanyl-2-methyl-3-oxopropanoate is sourced from PubChem (CID 102340237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).