methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

C23H33N3O5 — CID 163132661

IUPACmethyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CNCCN1C(=O)C1CCCCC1
InChIInChI=1S/C23H33N3O5/c1-30-18-10-8-16(9-11-18)14-19(23(29)31-2)25-21(27)20-15-24-12-13-26(20)22(28)17-6-4-3-5-7-17/h8-11,17,19-20,24H,3-7,12-15H2,1-2H3,(H,25,27)/t19-,20+/m0/s1
InChIKeyGTGDKNPKMFFAOT-VQTJNVASSA-N
MW431.53 g/mol
LogP1.28
Rot. Bonds7

About methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate

methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 163132661) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID163132661
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Namemethyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CNCCN1C(=O)C1CCCCC1
InChIInChI=1S/C23H33N3O5/c1-30-18-10-8-16(9-11-18)14-19(23(29)31-2)25-21(27)20-15-24-12-13-26(20)22(28)17-6-4-3-5-7-17/h8-11,17,19-20,24H,3-7,12-15H2,1-2H3,(H,25,27)/t19-,20+/m0/s1
InChIKeyGTGDKNPKMFFAOT-VQTJNVASSA-N
XLogP1.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate with MolForge

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Related Compounds

methyl 2-[[1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 73135225
methyl (2S)-2-[[(2S)-1-(cyclohexanecarbonyl)-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164820
methyl (2S)-2-[[(2R)-4-acetyl-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7164885
methyl 2-[[1-(benzenesulfonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 78455363
methyl 2-[[1-acetyl-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 78455337
methyl (2S)-2-[[(2S)-1-acetylpiperazin-4-ium-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11887563
methyl (2R)-2-[[(2R)-1-(cyclohexanecarbonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 45361718
methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11887584
methyl (2S)-2-[[(2S)-1-(2-methoxyacetyl)-4-methylsulfonylpiperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11887572
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-(2-methoxyacetyl)piperazine-2-carboxamide
CID 11887607
(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-(2-methyl-3-propanoylsulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 88754443

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 163132661) is methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H]1CNCCN1C(=O)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is GTGDKNPKMFFAOT-VQTJNVASSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-30-18-10-8-16(9-11-18)14-19(23(29)31-2)25-21(27)20-15-24-12-13-26(20)22(28)17-6-4-3-5-7-17/h8-11,17,19-20,24H,3-7,12-15H2,1-2H3,(H,25,27)/t19-,20+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate?
methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 431.53 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-1-(cyclohexanecarbonyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 163132661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).