2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid

C12H21N3O4 — CID 43823825

IUPAC2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid
SMILESCC(NC(=O)NCC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-9(11(17)18)14-12(19)13-8-10(16)15-6-4-2-3-5-7-15/h9H,2-8H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyGRXBOZMNELQWNB-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.16
Rot. Bonds4

About 2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid

2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid (PubChem CID 43823825) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid
PubChem CID43823825
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid
SMILESCC(NC(=O)NCC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-9(11(17)18)14-12(19)13-8-10(16)15-6-4-2-3-5-7-15/h9H,2-8H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyGRXBOZMNELQWNB-UHFFFAOYSA-N
XLogP0.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(3-oxo-3-piperidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 103996387
(2S)-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]propanoic acid
CID 103994413
3-hydroxy-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]propanoic acid
CID 113406386
(2S)-2-[[2-(azocan-1-yl)-2-oxoethyl]amino]propanoic acid
CID 83194502
2-methyl-3-oxo-3-[(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 114898939
4-methylsulfanyl-2-[(2-oxo-2-piperidin-1-ylethyl)carbamoylamino]butanoic acid
CID 45253519
(2S)-2-(piperidine-1-carbonylamino)propanoic acid
CID 945005
1-(3-methylbutyl)-3-(2-oxo-2-piperidin-1-ylethyl)urea
CID 110312214
1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-propan-2-ylurea
CID 112991952
2-methyl-3-oxo-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 114898938
2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]propanoic acid
CID 16785652
1-(2-oxo-2-piperazin-1-ylethyl)-3-propan-2-ylurea
CID 61176089

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid?
The IUPAC name of 2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid (CID 43823825) is 2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid?
The canonical SMILES for 2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid is CC(NC(=O)NCC(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid?
The InChIKey is GRXBOZMNELQWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-9(11(17)18)14-12(19)13-8-10(16)15-6-4-2-3-5-7-15/h9H,2-8H2,1H3,(H,17,18)(H2,13,14,19).
What are the key properties of 2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid?
2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)-2-oxoethyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 43823825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).