methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate

C23H34N4O6 — CID 142307847

IUPACmethyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCN(C(O)[C@@H]2CCCN2C(C)=O)CC1
InChIInChI=1S/C23H34N4O6/c1-16(28)27-9-3-4-20(27)22(31)26-12-10-25(11-13-26)15-21(30)24-19(23(32)33-2)14-17-5-7-18(29)8-6-17/h5-8,19-20,22,29,31H,3-4,9-15H2,1-2H3,(H,24,30)/t19-,20-,22?/m0/s1
InChIKeyFCUQURWNAYMRMT-ZDOMSUIMSA-N
MW462.55 g/mol
LogP-0.46
Rot. Bonds8

About methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 142307847) has the molecular formula C23H34N4O6 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID142307847
Molecular FormulaC23H34N4O6
Molecular Weight462.55 g/mol
Exact Mass462.25
IUPAC Namemethyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCN(C(O)[C@@H]2CCCN2C(C)=O)CC1
InChIInChI=1S/C23H34N4O6/c1-16(28)27-9-3-4-20(27)22(31)26-12-10-25(11-13-26)15-21(30)24-19(23(32)33-2)14-17-5-7-18(29)8-6-17/h5-8,19-20,22,29,31H,3-4,9-15H2,1-2H3,(H,24,30)/t19-,20-,22?/m0/s1
InChIKeyFCUQURWNAYMRMT-ZDOMSUIMSA-N
XLogP-0.46
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 134355675
methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 9276582
methyl 2-[[2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 42923933
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
tert-butyl 4-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355763
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
methyl (2S)-3-phenyl-2-[[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]amino]propanoate
CID 8620452
(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 175691249
1-[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 18491848
CID 53495893
CID 53495893
2-[[1-[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18492131

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 142307847) is methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCN(C(O)[C@@H]2CCCN2C(C)=O)CC1.
What is the InChIKey of methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is FCUQURWNAYMRMT-ZDOMSUIMSA-N. The full InChI is InChI=1S/C23H34N4O6/c1-16(28)27-9-3-4-20(27)22(31)26-12-10-25(11-13-26)15-21(30)24-19(23(32)33-2)14-17-5-7-18(29)8-6-17/h5-8,19-20,22,29,31H,3-4,9-15H2,1-2H3,(H,24,30)/t19-,20-,22?/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 462.55 g/mol, XLogP of -0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidin-2-yl]-hydroxymethyl]piperazin-1-yl]acetyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 142307847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).