3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione

C16H22N4O3 — CID 160734306

IUPAC3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
SMILESCC(C)[C@H](N)C(=O)C1(N)C(=O)N(C)c2ccccc2N(C)C1=O
InChIInChI=1S/C16H22N4O3/c1-9(2)12(17)13(21)16(18)14(22)19(3)10-7-5-6-8-11(10)20(4)15(16)23/h5-9,12H,17-18H2,1-4H3/t12-/m0/s1
InChIKeyRUTBIVSDWACNRE-LBPRGKRZSA-N
MW318.38 g/mol
LogP-0.12
Rot. Bonds3

About 3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione

3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 160734306) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID160734306
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
SMILESCC(C)[C@H](N)C(=O)C1(N)C(=O)N(C)c2ccccc2N(C)C1=O
InChIInChI=1S/C16H22N4O3/c1-9(2)12(17)13(21)16(18)14(22)19(3)10-7-5-6-8-11(10)20(4)15(16)23/h5-9,12H,17-18H2,1-4H3/t12-/m0/s1
InChIKeyRUTBIVSDWACNRE-LBPRGKRZSA-N
XLogP-0.12
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-1-(3-amino-1,5-dimethyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-hydroxy-1-oxobutan-2-yl]-2-cyclopentylacetamide
CID 69270505
(2S,3R)-2-amino-3-[(3R)-3-hydroxy-1-methyl-2-oxoindol-3-yl]butanoic acid
CID 57327525
3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione
CID 69033315
1,3,3,4-tetramethylquinoxalin-2-one
CID 121015533
3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one
CID 90856438
methyl (3R)-1-methyl-2-oxo-3-propan-2-ylindole-3-carboxylate
CID 171828755
(3R)-1-methyl-3-(2-oxopentyl)-3-propan-2-ylindol-2-one
CID 166439822
2-(1-methyl-2-oxo-3-prop-2-enylindol-3-yl)acetamide
CID 11402284
3-acetyl-1,3-dimethylindol-2-one
CID 71513470
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
(3R)-1-methyl-3-[2-(2-methylphenyl)-2-oxoethyl]-3-propan-2-ylindol-2-one
CID 166440502

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione (CID 160734306) is 3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione is CC(C)[C@H](N)C(=O)C1(N)C(=O)N(C)c2ccccc2N(C)C1=O.
What is the InChIKey of 3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is RUTBIVSDWACNRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-9(2)12(17)13(21)16(18)14(22)19(3)10-7-5-6-8-11(10)20(4)15(16)23/h5-9,12H,17-18H2,1-4H3/t12-/m0/s1.
What are the key properties of 3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione?
3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 318.38 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[(2S)-2-amino-3-methylbutanoyl]-1,5-dimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 160734306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).