1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one

C14H19N3O2 — CID 78919913

IUPAC1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C14H19N3O2/c15-12(10-11-4-2-1-3-5-11)14(19)17-8-6-13(18)16-7-9-17/h1-5,12H,6-10,15H2,(H,16,18)/t12-/m0/s1
InChIKeyBHSXXUCGBPUJKD-LBPRGKRZSA-N
MW261.32 g/mol
LogP-0.10
Rot. Bonds3

About 1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one

1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one (PubChem CID 78919913) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one
PubChem CID78919913
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCNC(=O)CC1
InChIInChI=1S/C14H19N3O2/c15-12(10-11-4-2-1-3-5-11)14(19)17-8-6-13(18)16-7-9-17/h1-5,12H,6-10,15H2,(H,16,18)/t12-/m0/s1
InChIKeyBHSXXUCGBPUJKD-LBPRGKRZSA-N
XLogP-0.10
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.10
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
(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 78985520
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
N-[(1S)-1,2-diphenylethyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 95306843
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027125
1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one
CID 78919914
1-(2-amino-4-methylsulfanylbutanoyl)-1,4-diazepan-5-one
CID 76981850
1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one
CID 55154739
2-amino-1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 69184928
4-(2-amino-3-phenylpropanoyl)piperazine-1-sulfonamide;hydrochloride
CID 119277565
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one (CID 78919913) is 1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one is N[C@@H](Cc1ccccc1)C(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one?
The InChIKey is BHSXXUCGBPUJKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O2/c15-12(10-11-4-2-1-3-5-11)14(19)17-8-6-13(18)16-7-9-17/h1-5,12H,6-10,15H2,(H,16,18)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one?
1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one has a molecular weight of 261.32 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 78919913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).