2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride

C15H28ClN3O4 — CID 119913641

IUPAC2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)NCCCN1CCCCCC1=O.Cl
InChIInChI=1S/C15H27N3O4.ClH/c1-12(15(21)22)17(2)11-13(19)16-8-6-10-18-9-5-3-4-7-14(18)20;/h12H,3-11H2,1-2H3,(H,16,19)(H,21,22);1H
InChIKeyGXCDWZOVEIJGLG-UHFFFAOYSA-N
MW349.86 g/mol
LogP0.72
Rot. Bonds8

About 2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride

2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride (PubChem CID 119913641) has the molecular formula C15H28ClN3O4 and a molecular weight of 349.86 g/mol. Its IUPAC name is 2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride
PubChem CID119913641
Molecular FormulaC15H28ClN3O4
Molecular Weight349.86 g/mol
Exact Mass349.18
IUPAC Name2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CC(=O)NCCCN1CCCCCC1=O.Cl
InChIInChI=1S/C15H27N3O4.ClH/c1-12(15(21)22)17(2)11-13(19)16-8-6-10-18-9-5-3-4-7-14(18)20;/h12H,3-11H2,1-2H3,(H,16,19)(H,21,22);1H
InChIKeyGXCDWZOVEIJGLG-UHFFFAOYSA-N
XLogP0.72
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
2-(diethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86977577
2-[(4-chlorophenyl)methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 87013297
2-(2-oxopiperidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86984731
2-[1-(3-chlorophenyl)ethyl-methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 87014789
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 87012759
1-[3-(propan-2-ylamino)propyl]azepan-2-one
CID 60695423
(2S)-2-amino-4-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pentanamide
CID 119687909
N-[2-(2-oxopiperidin-1-yl)ethyl]propanamide
CID 110722707
2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86911651
N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 123515256
2-(dibenzylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86977003

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride (CID 119913641) is 2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)CC(=O)NCCCN1CCCCCC1=O.Cl.
What is the InChIKey of 2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride?
The InChIKey is GXCDWZOVEIJGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4.ClH/c1-12(15(21)22)17(2)11-13(19)16-8-6-10-18-9-5-3-4-7-14(18)20;/h12H,3-11H2,1-2H3,(H,16,19)(H,21,22);1H.
What are the key properties of 2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride?
2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride has a molecular weight of 349.86 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119913641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).