(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

C15H25N3O5 — CID 88678897

IUPAC(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C15H25N3O5/c1-9(2)8-10(14(20)18-6-4-17(3)5-7-18)16-13(19)11-12(23-11)15(21)22/h9-12H,4-8H2,1-3H3,(H,16,19)(H,21,22)/t10-,11+,12+/m0/s1
InChIKeyFDDDRKCQRLKHRX-QJPTWQEYSA-N
MW327.38 g/mol
LogP-0.86
Rot. Bonds6

About (2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 88678897) has the molecular formula C15H25N3O5 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
PubChem CID88678897
Molecular FormulaC15H25N3O5
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C15H25N3O5/c1-9(2)8-10(14(20)18-6-4-17(3)5-7-18)16-13(19)11-12(23-11)15(21)22/h9-12H,4-8H2,1-3H3,(H,16,19)(H,21,22)/t10-,11+,12+/m0/s1
InChIKeyFDDDRKCQRLKHRX-QJPTWQEYSA-N
XLogP-0.86
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 5-0.86
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
3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 57284051
trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate
CID 139706888
2-methyl-N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]propanamide
CID 110285648
[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea
CID 60634818
(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
N-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 110285714
sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 88679471
sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23711642
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (CID 88678897) is (2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is CC(C)C[C@H](NC(=O)[C@@H]1O[C@H]1C(=O)O)C(=O)N1CCN(C)CC1.
What is the InChIKey of (2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is FDDDRKCQRLKHRX-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H25N3O5/c1-9(2)8-10(14(20)18-6-4-17(3)5-7-18)16-13(19)11-12(23-11)15(21)22/h9-12H,4-8H2,1-3H3,(H,16,19)(H,21,22)/t10-,11+,12+/m0/s1.
What are the key properties of (2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 88678897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).