(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid

C12H19NO6 — CID 11043936

IUPAC(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H19NO6/c1-4-18-12(17)9-8(19-9)10(14)13-7(11(15)16)5-6(2)3/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyAEJRFHMESVIYRR-CIUDSAMLSA-N
MW273.29 g/mol
LogP-0.07
Rot. Bonds7

About (2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 11043936) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID11043936
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Name(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H19NO6/c1-4-18-12(17)9-8(19-9)10(14)13-7(11(15)16)5-6(2)3/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1
InChIKeyAEJRFHMESVIYRR-CIUDSAMLSA-N
XLogP-0.07
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.07
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

ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985856
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820386
ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 24888663
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 129223619
ethyl (2S,3S)-3-[[(2S)-1-[(4-azido-1,1,2,2,3,3,4,4-octadeuteriobutyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 169433821
ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985850
3-O-ethyl 2-O-(2-methylpropyl) (2R,3S)-oxirane-2,3-dicarboxylate
CID 10242413
ethyl 3-[[4-methyl-1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 57207049
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10619537
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15870704
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 (2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid (CID 11043936) is (2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid is CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is AEJRFHMESVIYRR-CIUDSAMLSA-N. The full InChI is InChI=1S/C12H19NO6/c1-4-18-12(17)9-8(19-9)10(14)13-7(11(15)16)5-6(2)3/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 273.29 g/mol, XLogP of -0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11043936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).