ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate

C16H29NO5 — CID 24888663

IUPACethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1O[C@@H]1C(=O)N[C@H](COCC(C)C)CC(C)C
InChIInChI=1S/C16H29NO5/c1-6-21-16(19)14-13(22-14)15(18)17-12(7-10(2)3)9-20-8-11(4)5/h10-14H,6-9H2,1-5H3,(H,17,18)/t12-,13-,14?/m0/s1
InChIKeyBKOPSSMNKAVIOD-RFHHWMCGSA-N
MW315.41 g/mol
LogP1.52
Rot. Bonds10

About ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate

ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 24888663) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID24888663
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Nameethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1O[C@@H]1C(=O)N[C@H](COCC(C)C)CC(C)C
InChIInChI=1S/C16H29NO5/c1-6-21-16(19)14-13(22-14)15(18)17-12(7-10(2)3)9-20-8-11(4)5/h10-14H,6-9H2,1-5H3,(H,17,18)/t12-,13-,14?/m0/s1
InChIKeyBKOPSSMNKAVIOD-RFHHWMCGSA-N
XLogP1.52
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 157408657
CID 157408657
ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 12051486
potassium (2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23663550
(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
CID 11043936
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
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 (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820386
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)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985850
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10525387

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 24888663) is ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)C1O[C@@H]1C(=O)N[C@H](COCC(C)C)CC(C)C.
What is the InChIKey of ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is BKOPSSMNKAVIOD-RFHHWMCGSA-N. The full InChI is InChI=1S/C16H29NO5/c1-6-21-16(19)14-13(22-14)15(18)17-12(7-10(2)3)9-20-8-11(4)5/h10-14H,6-9H2,1-5H3,(H,17,18)/t12-,13-,14?/m0/s1.
What are the key properties of ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate?
ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 1.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 24888663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).