ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate

C19H33N3O5 — CID 162010441

IUPACethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate
SMILES[H]/N=C(\N)CCCCCNC(=O)[C@@H](CC(=O)[C@@H]1O[C@H]1C(=O)OCC)CC(C)C
InChIInChI=1S/C19H33N3O5/c1-4-26-19(25)17-16(27-17)14(23)11-13(10-12(2)3)18(24)22-9-7-5-6-8-15(20)21/h12-13,16-17H,4-11H2,1-3H3,(H3,20,21)(H,22,24)/t13-,16+,17-/m1/s1
InChIKeyGWLAPEGJZQCIJB-XOKHGSTOSA-N
MW383.49 g/mol
LogP1.55
Rot. Bonds14

About ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate

ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate (PubChem CID 162010441) has the molecular formula C19H33N3O5 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate
PubChem CID162010441
Molecular FormulaC19H33N3O5
Molecular Weight383.49 g/mol
Exact Mass383.24
IUPAC Nameethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate
SMILES[H]/N=C(\N)CCCCCNC(=O)[C@@H](CC(=O)[C@@H]1O[C@H]1C(=O)OCC)CC(C)C
InChIInChI=1S/C19H33N3O5/c1-4-26-19(25)17-16(27-17)14(23)11-13(10-12(2)3)18(24)22-9-7-5-6-8-15(20)21/h12-13,16-17H,4-11H2,1-3H3,(H3,20,21)(H,22,24)/t13-,16+,17-/m1/s1
InChIKeyGWLAPEGJZQCIJB-XOKHGSTOSA-N
XLogP1.55
TPSA134.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3S)-3-[5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
CID 157480640
(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-N-(3-deuterio-3-methylbutyl)-4-methylpentanamide;(2R)-2-[2-[(2S,3S)-3-acetyloxiran-2-yl]-2-oxoethyl]-4-methyl-N-(1,1,2,2,3-pentadeuterio-3-methylbutyl)pentanamide;tert-butyl (3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoate;ethyl (2S,3S)-3-[(3R)-3-[(3-deuterio-3-methylbutyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate;ethyl (2S,3S)-3-[(3R)-5-methyl-3-[(1,1,2,2,3-pentadeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylate;methane
CID 158549898
N-(4-amino-4-iminobutyl)-2-methylpropanamide
CID 159846506
(2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide
CID 158633377
ethyl (2S,3S)-3-[(3S)-3,4,4,5,6,6,6-heptadeuterio-5-methyl-3-(3-methylbutylcarbamoyl)hexanoyl]oxirane-2-carboxylate
CID 58248931
ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985856
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 24888663
3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
CID 10242413
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
CID 11043936
(2S,3S)-3-[(3R)-5,6,6,6-tetradeuterio-5-methyl-3-[(3,4,4,4-tetradeuterio-3-methylbutyl)carbamoyl]hexanoyl]oxirane-2-carboxylic acid
CID 58248977

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate (CID 162010441) is ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate is [H]/N=C(\N)CCCCCNC(=O)[C@@H](CC(=O)[C@@H]1O[C@H]1C(=O)OCC)CC(C)C.
What is the InChIKey of ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate?
The InChIKey is GWLAPEGJZQCIJB-XOKHGSTOSA-N. The full InChI is InChI=1S/C19H33N3O5/c1-4-26-19(25)17-16(27-17)14(23)11-13(10-12(2)3)18(24)22-9-7-5-6-8-15(20)21/h12-13,16-17H,4-11H2,1-3H3,(H3,20,21)(H,22,24)/t13-,16+,17-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate?
ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 1.55, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[(3R)-3-[(6-amino-6-iminohexyl)carbamoyl]-5-methylhexanoyl]oxirane-2-carboxylate is sourced from PubChem (CID 162010441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).