2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid

C44H50N2O10 — CID 67632044

IUPAC2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.Cc1cccc(C)c1C(C(=O)O)C(=O)C(C(=O)O)c1c(C)cccc1C
InChIInChI=1S/C23H28N2O5.C21H22O5/c1-16(2)13-19(25-23(29)30-15-18-11-7-4-8-12-18)21(26)24-20(22(27)28)14-17-9-5-3-6-10-17;1-11-7-5-8-12(2)15(11)17(20(23)24)19(22)18(21(25)26)16-13(3)9-6-10-14(16)4/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28);5-10,17-18H,1-4H3,(H,23,24)(H,25,26)/t19-,20-;/m0./s1
InChIKeyYMSVMFKCQBDSGK-FKLPMGAJSA-N
MW766.89 g/mol
LogP6.67
Rot. Bonds16

About 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid

2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 67632044) has the molecular formula C44H50N2O10 and a molecular weight of 766.89 g/mol. Its IUPAC name is 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid
PubChem CID67632044
Molecular FormulaC44H50N2O10
Molecular Weight766.89 g/mol
Exact Mass766.35
IUPAC Name2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.Cc1cccc(C)c1C(C(=O)O)C(=O)C(C(=O)O)c1c(C)cccc1C
InChIInChI=1S/C23H28N2O5.C21H22O5/c1-16(2)13-19(25-23(29)30-15-18-11-7-4-8-12-18)21(26)24-20(22(27)28)14-17-9-5-3-6-10-17;1-11-7-5-8-12(2)15(11)17(20(23)24)19(22)18(21(25)26)16-13(3)9-6-10-14(16)4/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28);5-10,17-18H,1-4H3,(H,23,24)(H,25,26)/t19-,20-;/m0./s1
InChIKeyYMSVMFKCQBDSGK-FKLPMGAJSA-N
XLogP6.67
TPSA196.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.89
LogP ≤ 56.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 67335724
CID 67335724
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391
2-diazoacetaldehyde;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 173250725
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2R)-3-(2,6-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 73013240
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid (CID 67632044) is 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.Cc1cccc(C)c1C(C(=O)O)C(=O)C(C(=O)O)c1c(C)cccc1C.
What is the InChIKey of 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is YMSVMFKCQBDSGK-FKLPMGAJSA-N. The full InChI is InChI=1S/C23H28N2O5.C21H22O5/c1-16(2)13-19(25-23(29)30-15-18-11-7-4-8-12-18)21(26)24-20(22(27)28)14-17-9-5-3-6-10-17;1-11-7-5-8-12(2)15(11)17(20(23)24)19(22)18(21(25)26)16-13(3)9-6-10-14(16)4/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28);5-10,17-18H,1-4H3,(H,23,24)(H,25,26)/t19-,20-;/m0./s1.
What are the key properties of 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid?
2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 766.89 g/mol, XLogP of 6.67, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,6-dimethylphenyl)-3-oxopentanedioic acid;(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67632044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).