methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate

C12H21NO4 — CID 11973839

IUPACmethyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCC(C)=O
InChIInChI=1S/C12H21NO4/c1-8(2)7-10(12(16)17-4)13-11(15)6-5-9(3)14/h8,10H,5-7H2,1-4H3,(H,13,15)/t10-/m0/s1
InChIKeyBNMJGKAIRDBIJA-JTQLQIEISA-N
MW243.30 g/mol
LogP1.06
Rot. Bonds7

About methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate

methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate (PubChem CID 11973839) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
PubChem CID11973839
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCC(C)=O
InChIInChI=1S/C12H21NO4/c1-8(2)7-10(12(16)17-4)13-11(15)6-5-9(3)14/h8,10H,5-7H2,1-4H3,(H,13,15)/t10-/m0/s1
InChIKeyBNMJGKAIRDBIJA-JTQLQIEISA-N
XLogP1.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate
CID 113358137
methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate
CID 101422018
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
dimethyl 2-(4-oxopentanoylamino)pentanedioate
CID 54470181
methyl 4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoate
CID 43229599
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 22872263
methyl 2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 19957218
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl 2-(3-cyclopentylpropanoylamino)-4-methylpentanoate
CID 531445

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate (CID 11973839) is methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CCC(C)=O.
What is the InChIKey of methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate?
The InChIKey is BNMJGKAIRDBIJA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)7-10(12(16)17-4)13-11(15)6-5-9(3)14/h8,10H,5-7H2,1-4H3,(H,13,15)/t10-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate?
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate has a molecular weight of 243.30 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate is sourced from PubChem (CID 11973839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).