methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate

C11H19NO5 — CID 2166224

IUPACmethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
SMILESCCOC(=O)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C11H19NO5/c1-5-17-11(15)9(13)12-8(6-7(2)3)10(14)16-4/h7-8H,5-6H2,1-4H3,(H,12,13)/t8-/m0/s1
InChIKeyFIYGUYMBFXDYNK-QMMMGPOBSA-N
MW245.27 g/mol
LogP0.25
Rot. Bonds5

About methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate

methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate (PubChem CID 2166224) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
PubChem CID2166224
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Namemethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
SMILESCCOC(=O)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C11H19NO5/c1-5-17-11(15)9(13)12-8(6-7(2)3)10(14)16-4/h7-8H,5-6H2,1-4H3,(H,12,13)/t8-/m0/s1
InChIKeyFIYGUYMBFXDYNK-QMMMGPOBSA-N
XLogP0.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
CID 2914892
methyl (2R)-2-[[2-(butylamino)-2-oxoacetyl]amino]-4-methylpentanoate
CID 59469735
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl 4-methyl-2-(propan-2-yloxycarbonylamino)pentanoate
CID 14463277
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl (2S)-2-[(2-deuterioacetyl)amino]-4-methylpentanoate
CID 57128770
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate
CID 170397026

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate (CID 2166224) is methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate is CCOC(=O)C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate?
The InChIKey is FIYGUYMBFXDYNK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO5/c1-5-17-11(15)9(13)12-8(6-7(2)3)10(14)16-4/h7-8H,5-6H2,1-4H3,(H,12,13)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate has a molecular weight of 245.27 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate is sourced from PubChem (CID 2166224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).