methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate

C18H24N4O5 — CID 163039377

IUPACmethyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(C)=O
InChIInChI=1S/C18H24N4O5/c1-12(17(25)27-3)19-16(24)15-11-21(9-10-22(15)13(2)23)18(26)20-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,19,24)(H,20,26)/t12-,15+/m1/s1
InChIKeyGIEJCGRIKQZDTH-DOMZBBRYSA-N
MW376.41 g/mol
LogP0.43
Rot. Bonds4

About methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate

methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate (PubChem CID 163039377) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate
PubChem CID163039377
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Namemethyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(C)=O
InChIInChI=1S/C18H24N4O5/c1-12(17(25)27-3)19-16(24)15-11-21(9-10-22(15)13(2)23)18(26)20-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,19,24)(H,20,26)/t12-,15+/m1/s1
InChIKeyGIEJCGRIKQZDTH-DOMZBBRYSA-N
XLogP0.43
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[[(2S)-4-(phenylcarbamoyl)-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162912680
methyl (2R)-2-[[(2S)-1-acetyl-4-(pyridine-3-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162913099
methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate
CID 163074423
methyl (2R)-2-[[(2S)-4-acetyl-1-(thiophene-2-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 162804532
methyl (2S)-2-[[(2R)-1-(2-methoxyacetyl)-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 11887584
methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 7664036
methyl 1-(2-methoxybenzoyl)-4-(phenylcarbamoyl)piperazine-2-carboxylate
CID 44783626
methyl (2S)-1-methylsulfonyl-4-(phenylcarbamoyl)piperazine-2-carboxylate
CID 7161590
3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-4-(morpholine-4-carbonyl)-1-N-phenylpiperazine-1,3-dicarboxamide
CID 78455411
3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide
CID 78455417
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
methyl (2S)-3-phenyl-2-[[(3S)-1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]propanoate
CID 38031986

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate (CID 163039377) is methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(C)=O.
What is the InChIKey of methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate?
The InChIKey is GIEJCGRIKQZDTH-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-12(17(25)27-3)19-16(24)15-11-21(9-10-22(15)13(2)23)18(26)20-14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,19,24)(H,20,26)/t12-,15+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate has a molecular weight of 376.41 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-1-acetyl-4-(phenylcarbamoyl)piperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 163039377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).