2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid

C11H19NO5 — CID 155059951

IUPAC2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N(C)C(=O)CC(=O)OC
InChIInChI=1S/C11H19NO5/c1-5-7(2)10(11(15)16)12(3)8(13)6-9(14)17-4/h7,10H,5-6H2,1-4H3,(H,15,16)
InChIKeyDHFLSCMTGORIJW-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.51
Rot. Bonds6

About 2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid

2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid (PubChem CID 155059951) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
PubChem CID155059951
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)N(C)C(=O)CC(=O)OC
InChIInChI=1S/C11H19NO5/c1-5-7(2)10(11(15)16)12(3)8(13)6-9(14)17-4/h7,10H,5-6H2,1-4H3,(H,15,16)
InChIKeyDHFLSCMTGORIJW-UHFFFAOYSA-N
XLogP0.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Dipeptide Boc-D-N(Me)-Ala-N-(Et)-Val-OH
CID 154574723
(2S,3S)-2-[acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid
CID 154682425
2-[Acetyl-[2-(2-fluoroethoxy)ethyl]amino]-3-methylpentanoic acid
CID 155059934
2-[2-Carboxyethyl-(2,2,2-trifluoroacetyl)amino]-3-methylpentanoic acid
CID 82325866
(S)-2-((R)-2-(tert-butoxycarbonyl)-N-ethylpropanamido)-3-methylbutanoic acid
CID 145705841
2-[Methoxycarbonyl(methyl)amino]-4-methylpentanoic acid
CID 10608215
2-[(3-Ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid
CID 19991020
(2S)-2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid
CID 53722940
3-methyl-2-(N-methylacetamido)pentanoic acid
CID 63703758
1-[(1S)-1-carboxy-3-methylbutyl]-2-oxopyrrolidine-3-carboxylic acid
CID 69072750
2(S)(3-carboxy-2-oxo-1-pyrrolidinyl)-4-methyl pentanoic acid methyl ester
CID 69074709
(2S,3S)-3-Methyl-2-(N-methylacetamido)pentanoic acid
CID 70700410

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid (CID 155059951) is 2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid is CCC(C)C(C(=O)O)N(C)C(=O)CC(=O)OC.
What is the InChIKey of 2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid?
The InChIKey is DHFLSCMTGORIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-5-7(2)10(11(15)16)12(3)8(13)6-9(14)17-4/h7,10H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid?
2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 155059951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).