methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate

C23H26N2O7 — CID 22788073

IUPACmethyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C23H26N2O7/c1-14(26)31-20-10-9-17(13-21(20)32-15(2)27)11-18(24)22(28)25-19(23(29)30-3)12-16-7-5-4-6-8-16/h4-10,13,18-19H,11-12,24H2,1-3H3,(H,25,28)/t18-,19-/m0/s1
InChIKeyFLJUCMRRKSXQCK-OALUTQOASA-N
MW442.47 g/mol
LogP1.31
Rot. Bonds9

About methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate (PubChem CID 22788073) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
PubChem CID22788073
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C23H26N2O7/c1-14(26)31-20-10-9-17(13-21(20)32-15(2)27)11-18(24)22(28)25-19(23(29)30-3)12-16-7-5-4-6-8-16/h4-10,13,18-19H,11-12,24H2,1-3H3,(H,25,28)/t18-,19-/m0/s1
InChIKeyFLJUCMRRKSXQCK-OALUTQOASA-N
XLogP1.31
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 22788095
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate
CID 78071346
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 24738427
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 22788102
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate (CID 22788073) is methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate?
The InChIKey is FLJUCMRRKSXQCK-OALUTQOASA-N. The full InChI is InChI=1S/C23H26N2O7/c1-14(26)31-20-10-9-17(13-21(20)32-15(2)27)11-18(24)22(28)25-19(23(29)30-3)12-16-7-5-4-6-8-16/h4-10,13,18-19H,11-12,24H2,1-3H3,(H,25,28)/t18-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate has a molecular weight of 442.47 g/mol, XLogP of 1.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 22788073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).