methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate

C23H26N2O6 — CID 102368941

IUPACmethyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O
InChIInChI=1S/C23H26N2O6/c1-15(26)24-20(13-17-7-5-4-6-8-17)22(28)25-21(23(29)30-3)14-18-9-11-19(12-10-18)31-16(2)27/h4-12,20-21H,13-14H2,1-3H3,(H,24,26)(H,25,28)/t20-,21-/m0/s1
InChIKeyDFTMXIOSUWPNNE-SFTDATJTSA-N
MW426.47 g/mol
LogP1.56
Rot. Bonds9

About methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate

methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate (PubChem CID 102368941) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
PubChem CID102368941
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namemethyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O
InChIInChI=1S/C23H26N2O6/c1-15(26)24-20(13-17-7-5-4-6-8-17)22(28)25-21(23(29)30-3)14-18-9-11-19(12-10-18)31-16(2)27/h4-12,20-21H,13-14H2,1-3H3,(H,24,26)(H,25,28)/t20-,21-/m0/s1
InChIKeyDFTMXIOSUWPNNE-SFTDATJTSA-N
XLogP1.56
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
dimethyl 4-[(2R)-2-acetamido-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzene-1,2-dicarboxylate
CID 57387744
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate (CID 102368941) is methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate?
The InChIKey is DFTMXIOSUWPNNE-SFTDATJTSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-15(26)24-20(13-17-7-5-4-6-8-17)22(28)25-21(23(29)30-3)14-18-9-11-19(12-10-18)31-16(2)27/h4-12,20-21H,13-14H2,1-3H3,(H,24,26)(H,25,28)/t20-,21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate?
methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate has a molecular weight of 426.47 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate is sourced from PubChem (CID 102368941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).