3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

C15H26N2O6 — CID 3074703

IUPAC3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCCO
InChIInChI=1S/C15H26N2O6/c1-9(2)8-10(13(19)16-6-4-3-5-7-18)17-14(20)11-12(23-11)15(21)22/h9-12,18H,3-8H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)
InChIKeyQFOWBXOSFNTBJZ-UHFFFAOYSA-N
MW330.38 g/mol
LogP-0.35
Rot. Bonds11

About 3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 3074703) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
PubChem CID3074703
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Name3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCCO
InChIInChI=1S/C15H26N2O6/c1-9(2)8-10(13(19)16-6-4-3-5-7-18)17-14(20)11-12(23-11)15(21)22/h9-12,18H,3-8H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)
InChIKeyQFOWBXOSFNTBJZ-UHFFFAOYSA-N
XLogP-0.35
TPSA128.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-1-[[(5S)-5-amino-5-carboxypentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074704
(4S,5S)-5-[[(2S)-1-(decylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-oxo-1,3,2-dioxathiolane-4-carboxylic acid
CID 18651997
sodium;(2S,3S)-3-[[(2S)-1-[2-(diethylamino)ethylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid;hydride
CID 173427162
(2S,3S)-3-[[(2S)-1-[4-(diaminomethylideneazaniumyl)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 164575936
(2S,3S)-3-[[(2S)-4,5,5,5-tetradeuterio-1-(3-methylbutylamino)-1-oxo-4-(trideuteriomethyl)pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 50943268
(2R,3R,5R)-N-[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]-3,5-dimethyloxolane-2-carboxamide
CID 124874892
3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10454009
(2S,3S)-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-3-(propylaminocarbamoyl)oxirane-2-carboxamide
CID 71739652
(2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 22878435
ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985856
(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678897
2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15168143

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of 3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (CID 3074703) is 3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for 3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCCO.
What is the InChIKey of 3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is QFOWBXOSFNTBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-9(2)8-10(13(19)16-6-4-3-5-7-18)17-14(20)11-12(23-11)15(21)22/h9-12,18H,3-8H2,1-2H3,(H,16,19)(H,17,20)(H,21,22).
What are the key properties of 3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of -0.35, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 3074703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).