methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate

C21H30N2O9 — CID 90352919

IUPACmethyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NCC[C@@H](C(=O)OC)N(COC(C)=O)C(=O)OC
InChIInChI=1S/C21H30N2O9/c1-5-31-19(26)17(12-15-6-8-16(25)9-7-15)22-11-10-18(20(27)29-3)23(21(28)30-4)13-32-14(2)24/h6-9,17-18,22,25H,5,10-13H2,1-4H3/t17-,18-/m0/s1
InChIKeyRZEQOPXJUBZGLM-ROUUACIJSA-N
MW454.48 g/mol
LogP0.98
Rot. Bonds12

About methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate

methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate (PubChem CID 90352919) has the molecular formula C21H30N2O9 and a molecular weight of 454.48 g/mol. Its IUPAC name is methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate
PubChem CID90352919
Molecular FormulaC21H30N2O9
Molecular Weight454.48 g/mol
Exact Mass454.20
IUPAC Namemethyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NCC[C@@H](C(=O)OC)N(COC(C)=O)C(=O)OC
InChIInChI=1S/C21H30N2O9/c1-5-31-19(26)17(12-15-6-8-16(25)9-7-15)22-11-10-18(20(27)29-3)23(21(28)30-4)13-32-14(2)24/h6-9,17-18,22,25H,5,10-13H2,1-4H3/t17-,18-/m0/s1
InChIKeyRZEQOPXJUBZGLM-ROUUACIJSA-N
XLogP0.98
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 101384304
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate
CID 122213128
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 140972892
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate?
The IUPAC name of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate (CID 90352919) is methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate is CCOC(=O)[C@H](Cc1ccc(O)cc1)NCC[C@@H](C(=O)OC)N(COC(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate?
The InChIKey is RZEQOPXJUBZGLM-ROUUACIJSA-N. The full InChI is InChI=1S/C21H30N2O9/c1-5-31-19(26)17(12-15-6-8-16(25)9-7-15)22-11-10-18(20(27)29-3)23(21(28)30-4)13-32-14(2)24/h6-9,17-18,22,25H,5,10-13H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate?
methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate has a molecular weight of 454.48 g/mol, XLogP of 0.98, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[acetyloxymethyl(methoxycarbonyl)amino]-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]butanoate is sourced from PubChem (CID 90352919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).