methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate

C23H27N3O4 — CID 39995976

IUPACmethyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C23H27N3O4/c1-30-22(28)20(15-17-9-4-2-5-10-17)25-21(27)18-11-8-14-26(16-18)23(29)24-19-12-6-3-7-13-19/h2-7,9-10,12-13,18,20H,8,11,14-16H2,1H3,(H,24,29)(H,25,27)/t18-,20-/m1/s1
InChIKeyCZJBPKAVPTXUNK-UYAOXDASSA-N
MW409.49 g/mol
LogP2.83
Rot. Bonds6

About methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate

methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate (PubChem CID 39995976) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
PubChem CID39995976
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namemethyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C23H27N3O4/c1-30-22(28)20(15-17-9-4-2-5-10-17)25-21(27)18-11-8-14-26(16-18)23(29)24-19-12-6-3-7-13-19/h2-7,9-10,12-13,18,20H,8,11,14-16H2,1H3,(H,24,29)(H,25,27)/t18-,20-/m1/s1
InChIKeyCZJBPKAVPTXUNK-UYAOXDASSA-N
XLogP2.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-phenyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 38031986
methyl (2S)-4-methylsulfanyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoate
CID 9089794
2-[[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119223360
3-N-(5-methylhexan-2-yl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 24659153
(3S)-1-N-phenyl-3-N-phenylmethoxypiperidine-1,3-dicarboxamide
CID 32578740
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 125149297
methyl (2S)-2-(4-bromophenyl)-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]acetate
CID 52909656
(3S)-1-N-phenyl-3-N-[(1S)-1-(4-phenylphenyl)ethyl]piperidine-1,3-dicarboxamide
CID 41073570
(2S)-2-[[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119366391
2-[(1-benzoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165825
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165985
(3R)-N-phenyl-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 8868811

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate (CID 39995976) is methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate?
The InChIKey is CZJBPKAVPTXUNK-UYAOXDASSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-30-22(28)20(15-17-9-4-2-5-10-17)25-21(27)18-11-8-14-26(16-18)23(29)24-19-12-6-3-7-13-19/h2-7,9-10,12-13,18,20H,8,11,14-16H2,1H3,(H,24,29)(H,25,27)/t18-,20-/m1/s1.
What are the key properties of methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate?
methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate has a molecular weight of 409.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-phenyl-2-[[(3R)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 39995976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).