1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one

C8H15N3O2 — CID 78919914

IUPAC1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one
SMILESC[C@H](N)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C8H15N3O2/c1-6(9)8(13)11-4-2-7(12)10-3-5-11/h6H,2-5,9H2,1H3,(H,10,12)/t6-/m0/s1
InChIKeyKXSMDPJHCQKUBT-LURJTMIESA-N
MW185.23 g/mol
LogP-1.32
Rot. Bonds1

About 1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one

1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one (PubChem CID 78919914) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one
PubChem CID78919914
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one
SMILESC[C@H](N)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C8H15N3O2/c1-6(9)8(13)11-4-2-7(12)10-3-5-11/h6H,2-5,9H2,1H3,(H,10,12)/t6-/m0/s1
InChIKeyKXSMDPJHCQKUBT-LURJTMIESA-N
XLogP-1.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
CID 64894985
1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one
CID 116677784
1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one
CID 76981850
5-oxo-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 60968905
1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 63002706
1-(5-aminohexanoyl)-1,4-diazepan-5-one
CID 82851855
1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one
CID 63003245
1-(4-amino-3-methylbutanoyl)-1,4-diazepan-5-one
CID 81079124
1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one
CID 78919913
1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 62046983
1-[(2S)-2-(3,5-dichlorophenoxy)propanoyl]-1,4-diazepan-5-one
CID 99773786
4-[(2S)-2-aminobutanoyl]piperazin-2-one
CID 79025324

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one (CID 78919914) is 1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one is C[C@H](N)C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one?
The InChIKey is KXSMDPJHCQKUBT-LURJTMIESA-N. The full InChI is InChI=1S/C8H15N3O2/c1-6(9)8(13)11-4-2-7(12)10-3-5-11/h6H,2-5,9H2,1H3,(H,10,12)/t6-/m0/s1.
What are the key properties of 1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one?
1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one has a molecular weight of 185.23 g/mol, XLogP of -1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 78919914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).