[2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate

C15H25N3O4 — CID 26010728

IUPAC[2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCCCCC[C@H](C)NC(=O)COC(=O)c1c(C)noc1N
InChIInChI=1S/C15H25N3O4/c1-4-5-6-7-8-10(2)17-12(19)9-21-15(20)13-11(3)18-22-14(13)16/h10H,4-9,16H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyXHGAMPRFOSMTJJ-JTQLQIEISA-N
MW311.38 g/mol
LogP2.20
Rot. Bonds9

About [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate

[2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 26010728) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID26010728
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name[2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCCCCC[C@H](C)NC(=O)COC(=O)c1c(C)noc1N
InChIInChI=1S/C15H25N3O4/c1-4-5-6-7-8-10(2)17-12(19)9-21-15(20)13-11(3)18-22-14(13)16/h10H,4-9,16H2,1-3H3,(H,17,19)/t10-/m0/s1
InChIKeyXHGAMPRFOSMTJJ-JTQLQIEISA-N
XLogP2.20
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-methylhexan-2-ylamino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 16570747
[2-oxo-2-(2-phenylbutylamino)ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 16570742
[2-[2-(2,4-dichlorophenyl)pentylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 16617601
[2-(4-butylanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507187
N-dodecan-2-ylpropanamide
CID 174988669
[2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639271
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639760
[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201983
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639171
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639316
[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 71888017
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 30824186

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (CID 26010728) is [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is CCCCCC[C@H](C)NC(=O)COC(=O)c1c(C)noc1N.
What is the InChIKey of [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is XHGAMPRFOSMTJJ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H25N3O4/c1-4-5-6-7-8-10(2)17-12(19)9-21-15(20)13-11(3)18-22-14(13)16/h10H,4-9,16H2,1-3H3,(H,17,19)/t10-/m0/s1.
What are the key properties of [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
[2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 26010728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).