1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid

C13H23N3O4 — CID 64564329

IUPAC1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid
SMILESCC(=O)NCCNC(=O)CN1CCCCCC1C(=O)O
InChIInChI=1S/C13H23N3O4/c1-10(17)14-6-7-15-12(18)9-16-8-4-2-3-5-11(16)13(19)20/h11H,2-9H2,1H3,(H,14,17)(H,15,18)(H,19,20)
InChIKeyYGADROXKJBNVLH-UHFFFAOYSA-N
MW285.34 g/mol
LogP-0.43
Rot. Bonds6

About 1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid

1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid (PubChem CID 64564329) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid
PubChem CID64564329
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid
SMILESCC(=O)NCCNC(=O)CN1CCCCCC1C(=O)O
InChIInChI=1S/C13H23N3O4/c1-10(17)14-6-7-15-12(18)9-16-8-4-2-3-5-11(16)13(19)20/h11H,2-9H2,1H3,(H,14,17)(H,15,18)(H,19,20)
InChIKeyYGADROXKJBNVLH-UHFFFAOYSA-N
XLogP-0.43
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid
CID 64564538
1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid
CID 64562180
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-(2-acetamidoethyl)acetamide
CID 51260505
1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64563347
1-[2-(carbamoylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64562960
1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid
CID 64563925
1-[2-(carbamoylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441026
1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid
CID 106439274
1-[2-oxo-2-(pentan-3-ylamino)ethyl]piperidine-2-carboxylic acid
CID 61489667
1-[2-oxo-2-(pentan-2-ylamino)ethyl]azepane-2-carboxylic acid
CID 64564717
1-(6-acetamidohexanoyl)azepane-2-carboxylic acid
CID 64559922
(2S)-1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 75384682

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid (CID 64564329) is 1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid is CC(=O)NCCNC(=O)CN1CCCCCC1C(=O)O.
What is the InChIKey of 1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid?
The InChIKey is YGADROXKJBNVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-10(17)14-6-7-15-12(18)9-16-8-4-2-3-5-11(16)13(19)20/h11H,2-9H2,1H3,(H,14,17)(H,15,18)(H,19,20).
What are the key properties of 1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid?
1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of -0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64564329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).