methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C24H30N2O6 — CID 70868505

IUPACmethyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)cc2)cc1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30N2O6/c1-15(25-23(29)32-24(2,3)4)20(22(28)31-6)26-21(27)18-9-7-16(8-10-18)17-11-13-19(30-5)14-12-17/h7-15,20H,1-6H3,(H,25,29)(H,26,27)/t15-,20+/m1/s1
InChIKeyQVEPZYXUMVUQSO-QRWLVFNGSA-N
MW442.51 g/mol
LogP3.55
Rot. Bonds7

About methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 70868505) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID70868505
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namemethyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)cc2)cc1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H30N2O6/c1-15(25-23(29)32-24(2,3)4)20(22(28)31-6)26-21(27)18-9-7-16(8-10-18)17-11-13-19(30-5)14-12-17/h7-15,20H,1-6H3,(H,25,29)(H,26,27)/t15-,20+/m1/s1
InChIKeyQVEPZYXUMVUQSO-QRWLVFNGSA-N
XLogP3.55
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(1-methylpyrazol-4-yl)benzoyl]amino]butanoate
CID 71045175
methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118161235
methyl (2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzoyl]amino]butanoate
CID 71045221
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 158490124
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138474448
tert-butyl N-(4-methoxybenzoyl)carbamate
CID 14221825
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
tert-butyl N-[(2S)-1-hydroxy-1,1-bis(4-methoxyphenyl)-3-methylbutan-2-yl]carbamate
CID 10070458
tert-butyl N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 56770452

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 70868505) is methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(OC)cc2)cc1)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is QVEPZYXUMVUQSO-QRWLVFNGSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-15(25-23(29)32-24(2,3)4)20(22(28)31-6)26-21(27)18-9-7-16(8-10-18)17-11-13-19(30-5)14-12-17/h7-15,20H,1-6H3,(H,25,29)(H,26,27)/t15-,20+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 442.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[4-(4-methoxyphenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 70868505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).