4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C16H30N2O3 — CID 61241356

IUPAC4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCCN1CCCCCC1)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-13(2)16(3,15(20)21)12-14(19)17-8-11-18-9-6-4-5-7-10-18/h13H,4-12H2,1-3H3,(H,17,19)(H,20,21)
InChIKeySTTCSLFRGFSQLM-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.12
Rot. Bonds7

About 4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 61241356) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID61241356
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCCN1CCCCCC1)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-13(2)16(3,15(20)21)12-14(19)17-8-11-18-9-6-4-5-7-10-18/h13H,4-12H2,1-3H3,(H,17,19)(H,20,21)
InChIKeySTTCSLFRGFSQLM-UHFFFAOYSA-N
XLogP2.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid with MolForge

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Related Compounds

2-methyl-4-(2-morpholin-4-ylethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 43529638
(3S)-3-methyl-5-oxo-5-(2-piperidin-1-ylethylamino)pentanoic acid
CID 2225388
N-[2-(azepan-1-yl)ethyl]-2-(propan-2-ylamino)acetamide
CID 61240012
(3R)-3-methyl-5-oxo-5-(2-pyrrolidin-1-ylethylamino)pentanoic acid
CID 7318552
4-[2-(diethylamino)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529401
2-methyl-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 63207711
4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61324907
3,3-dimethyl-5-oxo-5-(3-piperidin-1-ylpropylamino)pentanoic acid
CID 62933528
4-(2-ethylsulfinylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 113494470
N-[2-(azepan-1-yl)ethyl]-2-propan-2-yloxyacetamide
CID 112686819
ethane;N-(2-piperidin-1-ylethyl)propanamide
CID 143432690
4-(hex-5-ynylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 106208691

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 61241356) is 4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCCN1CCCCCC1)C(=O)O.
What is the InChIKey of 4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is STTCSLFRGFSQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-13(2)16(3,15(20)21)12-14(19)17-8-11-18-9-6-4-5-7-10-18/h13H,4-12H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 298.43 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 61241356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).