2-methyl-2-(3-propoxypropanoylamino)pentanoic acid

C12H23NO4 — CID 55104107

IUPAC2-methyl-2-(3-propoxypropanoylamino)pentanoic acid
SMILESCCCOCCC(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-4-7-12(3,11(15)16)13-10(14)6-9-17-8-5-2/h4-9H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyIDBUAXAFWCJZQK-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.56
Rot. Bonds9

About 2-methyl-2-(3-propoxypropanoylamino)pentanoic acid

2-methyl-2-(3-propoxypropanoylamino)pentanoic acid (PubChem CID 55104107) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-methyl-2-(3-propoxypropanoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-propoxypropanoylamino)pentanoic acid
PubChem CID55104107
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-methyl-2-(3-propoxypropanoylamino)pentanoic acid
SMILESCCCOCCC(=O)NC(C)(CCC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-4-7-12(3,11(15)16)13-10(14)6-9-17-8-5-2/h4-9H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyIDBUAXAFWCJZQK-UHFFFAOYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(3-propan-2-yloxypropanoylamino)pentanoic acid
CID 119191930
2-(4-aminobutanoylamino)-2-methylpentanoic acid
CID 61159882
2-[[2-(2-aminoethoxy)acetyl]amino]-2-methylpentanoic acid
CID 79473096
2-(3-acetamidopropanoylamino)-2-methylpentanoic acid
CID 43618824
2-[(6-amino-4,4-dimethylhexanoyl)amino]-2-methylpentanoic acid
CID 65291968
2-[(2-aminoacetyl)amino]-2-methylpentanoic acid
CID 61159879
2-[3-(4-fluorophenoxy)propanoylamino]-2-methylpentanoic acid
CID 43618706
2-(7-aminoheptanoylamino)-2-methylpentanoic acid
CID 61161031
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-methylpentanoic acid
CID 43618799
2-methyl-2-[3-(propan-2-ylamino)propanoylamino]pentanoic acid
CID 61162004
2-[[2-(tert-butylamino)acetyl]amino]-2-methylpentanoic acid
CID 79256791
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-propoxypropanamide
CID 107847193

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-propoxypropanoylamino)pentanoic acid?
The IUPAC name of 2-methyl-2-(3-propoxypropanoylamino)pentanoic acid (CID 55104107) is 2-methyl-2-(3-propoxypropanoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-2-(3-propoxypropanoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-2-(3-propoxypropanoylamino)pentanoic acid is CCCOCCC(=O)NC(C)(CCC)C(=O)O.
What is the InChIKey of 2-methyl-2-(3-propoxypropanoylamino)pentanoic acid?
The InChIKey is IDBUAXAFWCJZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-7-12(3,11(15)16)13-10(14)6-9-17-8-5-2/h4-9H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-2-(3-propoxypropanoylamino)pentanoic acid?
2-methyl-2-(3-propoxypropanoylamino)pentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-propoxypropanoylamino)pentanoic acid is sourced from PubChem (CID 55104107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).