[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C30H36N2O7S — CID 156698270

IUPAC[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOc1ccc(S(=O)(=O)N[C@H](COC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccccc2)cc1
InChIInChI=1S/C30H36N2O7S/c1-30(2,3)39-29(34)31-27(20-23-13-9-6-10-14-23)28(33)38-21-24(19-22-11-7-5-8-12-22)32-40(35,36)26-17-15-25(37-4)16-18-26/h5-18,24,27,32H,19-21H2,1-4H3,(H,31,34)/t24-,27+/m0/s1
InChIKeyXQRUSBLDOHDXDY-RPLLCQBOSA-N
MW568.69 g/mol
LogP4.26
Rot. Bonds12

About [(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 156698270) has the molecular formula C30H36N2O7S and a molecular weight of 568.69 g/mol. Its IUPAC name is [(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID156698270
Molecular FormulaC30H36N2O7S
Molecular Weight568.69 g/mol
Exact Mass568.22
IUPAC Name[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOc1ccc(S(=O)(=O)N[C@H](COC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccccc2)cc1
InChIInChI=1S/C30H36N2O7S/c1-30(2,3)39-29(34)31-27(20-23-13-9-6-10-14-23)28(33)38-21-24(19-22-11-7-5-8-12-22)32-40(35,36)26-17-15-25(37-4)16-18-26/h5-18,24,27,32H,19-21H2,1-4H3,(H,31,34)/t24-,27+/m0/s1
InChIKeyXQRUSBLDOHDXDY-RPLLCQBOSA-N
XLogP4.26
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
CID 156698255
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 174197521
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 141160765
methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate
CID 134874853
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034543
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 14560582
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 156698270) is [(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is COc1ccc(S(=O)(=O)N[C@H](COC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)Cc2ccccc2)cc1.
What is the InChIKey of [(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is XQRUSBLDOHDXDY-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H36N2O7S/c1-30(2,3)39-29(34)31-27(20-23-13-9-6-10-14-23)28(33)38-21-24(19-22-11-7-5-8-12-22)32-40(35,36)26-17-15-25(37-4)16-18-26/h5-18,24,27,32H,19-21H2,1-4H3,(H,31,34)/t24-,27+/m0/s1.
What are the key properties of [(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 568.69 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 156698270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).