(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid

C12H22N2O3 — CID 83194502

IUPAC(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid
SMILESC[C@H](NCC(=O)N1CCCCCCC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-10(12(16)17)13-9-11(15)14-7-5-3-2-4-6-8-14/h10,13H,2-9H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyDKJNXYLNELJNIT-JTQLQIEISA-N
MW242.32 g/mol
LogP0.84
Rot. Bonds4

About (2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid

(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid (PubChem CID 83194502) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid
PubChem CID83194502
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid
SMILESC[C@H](NCC(=O)N1CCCCCCC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-10(12(16)17)13-9-11(15)14-7-5-3-2-4-6-8-14/h10,13H,2-9H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyDKJNXYLNELJNIT-JTQLQIEISA-N
XLogP0.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
6-[[2-(azepan-1-yl)-2-oxoethyl]amino]-2-methylheptanoic acid
CID 65288885
2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid
CID 43823825
2-(3-methylbutan-2-ylamino)-1-piperidin-1-ylethanone
CID 43086362
1-(azepan-1-yl)-2-(pentan-2-ylamino)ethanone
CID 43179556
N,N-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanamide
CID 60711283
2-[[2-(azepan-1-yl)-2-oxoethyl]amino]-N-propylpropanamide
CID 60695646
2-[[2-(azetidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoic acid
CID 43468727
2-(4-methylpentan-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 43372218
2-(4-hydroxybutan-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 83176699
2-[1-(dimethylamino)propan-2-ylamino]-1-piperidin-1-ylethanone
CID 82938717
1-(azepan-1-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanone
CID 115626974

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid (CID 83194502) is (2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid is C[C@H](NCC(=O)N1CCCCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid?
The InChIKey is DKJNXYLNELJNIT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O3/c1-10(12(16)17)13-9-11(15)14-7-5-3-2-4-6-8-14/h10,13H,2-9H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid?
(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 83194502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).