ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate

C22H33NO5 — CID 23239797

IUPACethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(O)CC[C@@](C)(COC)C1(C)C
InChIInChI=1S/C22H33NO5/c1-6-28-18(24)17(14-16-10-8-7-9-11-16)23-19(25)22(26)13-12-21(4,15-27-5)20(22,2)3/h7-11,17,26H,6,12-15H2,1-5H3,(H,23,25)/t17-,21-,22+/m0/s1
InChIKeyFVVCLIBHWNGTNC-BULFRSBZSA-N
MW391.51 g/mol
LogP2.48
Rot. Bonds8

About ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate (PubChem CID 23239797) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate
PubChem CID23239797
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nameethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(O)CC[C@@](C)(COC)C1(C)C
InChIInChI=1S/C22H33NO5/c1-6-28-18(24)17(14-16-10-8-7-9-11-16)23-19(25)22(26)13-12-21(4,15-27-5)20(22,2)3/h7-11,17,26H,6,12-15H2,1-5H3,(H,23,25)/t17-,21-,22+/m0/s1
InChIKeyFVVCLIBHWNGTNC-BULFRSBZSA-N
XLogP2.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamodithioic acid
CID 11780574
ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoate
CID 15546721
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 501435
ethyl (2S)-3-phenyl-2-(2-propylpentanoylamino)propanoate
CID 10829459
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
ethyl 3-phenyl-2-[(2-thiophen-3-ylacetyl)amino]propanoate
CID 110183706
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate (CID 23239797) is ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(O)CC[C@@](C)(COC)C1(C)C.
What is the InChIKey of ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate?
The InChIKey is FVVCLIBHWNGTNC-BULFRSBZSA-N. The full InChI is InChI=1S/C22H33NO5/c1-6-28-18(24)17(14-16-10-8-7-9-11-16)23-19(25)22(26)13-12-21(4,15-27-5)20(22,2)3/h7-11,17,26H,6,12-15H2,1-5H3,(H,23,25)/t17-,21-,22+/m0/s1.
What are the key properties of ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate has a molecular weight of 391.51 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(1S,3R)-1-hydroxy-3-(methoxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 23239797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).