dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate

C25H28N2O8 — CID 57387744

IUPACdimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(C[C@@H](NC(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc1C(=O)OC
InChIInChI=1S/C25H28N2O8/c1-15(28)26-20(14-17-10-11-18(23(30)33-2)19(12-17)24(31)34-3)22(29)27-21(25(32)35-4)13-16-8-6-5-7-9-16/h5-12,20-21H,13-14H2,1-4H3,(H,26,28)(H,27,29)/t20-,21+/m1/s1
InChIKeyGCRLJXMYOKKSKM-RTWAWAEBSA-N
MW484.51 g/mol
LogP1.21
Rot. Bonds10

About dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate

dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate (PubChem CID 57387744) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate
PubChem CID57387744
Molecular FormulaC25H28N2O8
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Namedimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(C[C@@H](NC(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc1C(=O)OC
InChIInChI=1S/C25H28N2O8/c1-15(28)26-20(14-17-10-11-18(23(30)33-2)19(12-17)24(31)34-3)22(29)27-21(25(32)35-4)13-16-8-6-5-7-9-16/h5-12,20-21H,13-14H2,1-4H3,(H,26,28)(H,27,29)/t20-,21+/m1/s1
InChIKeyGCRLJXMYOKKSKM-RTWAWAEBSA-N
XLogP1.21
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl 3-(2-acetamido-3-methoxy-3-oxopropyl)benzoate
CID 14334484
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
methyl (2S)-2-acetamido-3-(3-chlorophenyl)propanoate
CID 11219042
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate (CID 57387744) is dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate is COC(=O)c1ccc(C[C@@H](NC(C)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate?
The InChIKey is GCRLJXMYOKKSKM-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-15(28)26-20(14-17-10-11-18(23(30)33-2)19(12-17)24(31)34-3)22(29)27-21(25(32)35-4)13-16-8-6-5-7-9-16/h5-12,20-21H,13-14H2,1-4H3,(H,26,28)(H,27,29)/t20-,21+/m1/s1.
What are the key properties of dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate?
dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate has a molecular weight of 484.51 g/mol, XLogP of 1.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 57387744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).