3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid

C16H30N2O3 — CID 60833031

IUPAC3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid
SMILESCC(C(=O)N1CCCCCC1)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-13(15(21)17-10-7-5-6-8-11-17)18(16(2,3)4)12-9-14(19)20/h13H,5-12H2,1-4H3,(H,19,20)
InChIKeyAUCQALKKDVQWHJ-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.35
Rot. Bonds5

About 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid

3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid (PubChem CID 60833031) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid
PubChem CID60833031
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid
SMILESCC(C(=O)N1CCCCCC1)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-13(15(21)17-10-7-5-6-8-11-17)18(16(2,3)4)12-9-14(19)20/h13H,5-12H2,1-4H3,(H,19,20)
InChIKeyAUCQALKKDVQWHJ-UHFFFAOYSA-N
XLogP2.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-ethylamino]propanoic acid
CID 61010652
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-methylamino]butanoic acid
CID 55005650
3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid
CID 61186565
2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one
CID 3064207
2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-1-piperidin-1-ylpropan-1-one
CID 113476280
3-[methyl-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)carbamoyl]amino]propanoic acid
CID 113408721
2-[2-hydroxyethyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 60683953
2-[azocane-1-carbonyl(tert-butyl)amino]acetic acid
CID 79256503
3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911103
3-[tert-butyl-(3-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61186708
2-[cyclopentyl-(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]acetic acid
CID 60833964
2-[2-aminoethyl(propan-2-yl)amino]-1-(azepan-1-yl)propan-1-one
CID 61350499

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid?
The IUPAC name of 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid (CID 60833031) is 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid is CC(C(=O)N1CCCCCC1)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid?
The InChIKey is AUCQALKKDVQWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-13(15(21)17-10-7-5-6-8-11-17)18(16(2,3)4)12-9-14(19)20/h13H,5-12H2,1-4H3,(H,19,20).
What are the key properties of 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid?
3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid has a molecular weight of 298.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(azepan-1-yl)-1-oxopropan-2-yl]-tert-butylamino]propanoic acid is sourced from PubChem (CID 60833031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).