3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

C18H31N3O5 — CID 57284051

IUPAC3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N1CCN(CC(C)C)CC1
InChIInChI=1S/C18H31N3O5/c1-11(2)9-13(19-16(22)14-15(26-14)18(24)25)17(23)21-7-5-20(6-8-21)10-12(3)4/h11-15H,5-10H2,1-4H3,(H,19,22)(H,24,25)
InChIKeyVXBRIEZWJUKWKG-UHFFFAOYSA-N
MW369.46 g/mol
LogP0.17
Rot. Bonds8

About 3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 57284051) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
PubChem CID57284051
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Name3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N1CCN(CC(C)C)CC1
InChIInChI=1S/C18H31N3O5/c1-11(2)9-13(19-16(22)14-15(26-14)18(24)25)17(23)21-7-5-20(6-8-21)10-12(3)4/h11-15H,5-10H2,1-4H3,(H,19,22)(H,24,25)
InChIKeyVXBRIEZWJUKWKG-UHFFFAOYSA-N
XLogP0.17
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-[[(2S)-4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678737
(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678897
trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate
CID 139706888
(2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3069319
3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3069240
sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 88679471
ethyl 3-[[4-methyl-1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 57207049
sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23696832
sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23711642
sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23711643
(2R,5S)-5-[4-(2-methylpropyl)piperazine-1-carbonyl]oxolane-2-carboxylic acid
CID 102944933
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of 3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (CID 57284051) is 3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for 3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N1CCN(CC(C)C)CC1.
What is the InChIKey of 3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is VXBRIEZWJUKWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-11(2)9-13(19-16(22)14-15(26-14)18(24)25)17(23)21-7-5-20(6-8-21)10-12(3)4/h11-15H,5-10H2,1-4H3,(H,19,22)(H,24,25).
What are the key properties of 3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 369.46 g/mol, XLogP of 0.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 57284051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).