methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate

C51H52N4O8 — CID 157153811

IUPACmethyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate
SMILESCOC(=O)C(CN(c1ccccc1)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)c1ccccc1.COC(=O)C(CN(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C28H30N2O5.C23H22N2O3/c1-28(2,3)35-27(33)30(25(31)21-14-8-5-9-15-21)24(26(32)34-4)20-29(22-16-10-6-11-17-22)23-18-12-7-13-19-23;1-28-23(27)21(24-22(26)18-11-5-2-6-12-18)17-25(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h5-19,24H,20H2,1-4H3;2-16,21H,17H2,1H3,(H,24,26)
InChIKeyALOMOQMPZSOCGK-UHFFFAOYSA-N
MW849.00 g/mol
LogP9.24
Rot. Bonds14

About methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate

methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate (PubChem CID 157153811) has the molecular formula C51H52N4O8 and a molecular weight of 849.00 g/mol. Its IUPAC name is methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate
PubChem CID157153811
Molecular FormulaC51H52N4O8
Molecular Weight849.00 g/mol
Exact Mass848.38
IUPAC Namemethyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate
SMILESCOC(=O)C(CN(c1ccccc1)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)c1ccccc1.COC(=O)C(CN(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C28H30N2O5.C23H22N2O3/c1-28(2,3)35-27(33)30(25(31)21-14-8-5-9-15-21)24(26(32)34-4)20-29(22-16-10-6-11-17-22)23-18-12-7-13-19-23;1-28-23(27)21(24-22(26)18-11-5-2-6-12-18)17-25(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h5-19,24H,20H2,1-4H3;2-16,21H,17H2,1H3,(H,24,26)
InChIKeyALOMOQMPZSOCGK-UHFFFAOYSA-N
XLogP9.24
TPSA134.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.00
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-methylbutan-2-yloxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyridin-2-ylanilino)propanoate
CID 153102690
(2R)-2-benzamido-3-(N-phenylanilino)propanoic acid
CID 66987066
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(N-phenylanilino)propanoic acid
CID 68845700
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfanylbutanoate;methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 161295133
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
tert-butyl (2S)-2-benzamido-3-sulfanylpropanoate
CID 10564781
(2S)-2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(N-phenylanilino)propanoic acid
CID 66986668
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-pyrimidin-2-ylanilino)propanoic acid
CID 67504972
methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate
CID 70820124
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
methyl (2S)-2-[[3-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 15536820

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate?
The IUPAC name of methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate (CID 157153811) is methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate.
What is the SMILES notation for methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate?
The canonical SMILES for methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate is COC(=O)C(CN(c1ccccc1)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)c1ccccc1.COC(=O)C(CN(c1ccccc1)c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate?
The InChIKey is ALOMOQMPZSOCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5.C23H22N2O3/c1-28(2,3)35-27(33)30(25(31)21-14-8-5-9-15-21)24(26(32)34-4)20-29(22-16-10-6-11-17-22)23-18-12-7-13-19-23;1-28-23(27)21(24-22(26)18-11-5-2-6-12-18)17-25(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h5-19,24H,20H2,1-4H3;2-16,21H,17H2,1H3,(H,24,26).
What are the key properties of methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate?
methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate has a molecular weight of 849.00 g/mol, XLogP of 9.24, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-3-(N-phenylanilino)propanoate;methyl 2-[benzoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-phenylanilino)propanoate is sourced from PubChem (CID 157153811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).