(4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione

C8H13NO3 — CID 59734330

IUPAC(4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione
SMILES[3H]C(=O)CN[C@@H](CC)C(=O)C(C)=O
InChIInChI=1S/C8H13NO3/c1-3-7(9-4-5-10)8(12)6(2)11/h5,7,9H,3-4H2,1-2H3/t7-/m0/s1/i5T
InChIKeyGPCDECURNVHOOJ-AJDSPMCNSA-N
MW173.20 g/mol
LogP-0.29
Rot. Bonds6

About (4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione

(4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione (PubChem CID 59734330) has the molecular formula C8H13NO3 and a molecular weight of 173.20 g/mol. Its IUPAC name is (4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione.

Molecular Properties

Compound Name(4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione
PubChem CID59734330
Molecular FormulaC8H13NO3
Molecular Weight173.20 g/mol
Exact Mass173.10
IUPAC Name(4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione
SMILES[3H]C(=O)CN[C@@H](CC)C(=O)C(C)=O
InChIInChI=1S/C8H13NO3/c1-3-7(9-4-5-10)8(12)6(2)11/h5,7,9H,3-4H2,1-2H3/t7-/m0/s1/i5T
InChIKeyGPCDECURNVHOOJ-AJDSPMCNSA-N
XLogP-0.29
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-methylbut-2-enylamino)butanoate
CID 106188404
2-[[(E)-pent-2-enyl]amino]butanoic acid
CID 175267894
2-formamidobutanamide
CID 55291106
2-methylidene-3-(prop-2-enylamino)pentanoic acid
CID 88667334
2-[(1-amino-1-oxobutan-2-yl)amino]butanamide
CID 174420695
2-(2-aminoethylamino)butanamide
CID 62900229
(3S)-3-(iodoamino)pentan-2-one
CID 90142832
4-ethyl-5-hydroxyhexane-2,3-dione
CID 90904754
1,1-dibromobutane-2,3-dione
CID 54234257
N-ethyl-N'-(2-silylpent-1-en-3-yl)methanediamine
CID 173059012
2-(butylamino)butanamide
CID 62901736
(2R)-2-acetamidobutanethioic S-acid
CID 54504907

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione?
The IUPAC name of (4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione (CID 59734330) is (4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione.
What is the SMILES notation for (4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione?
The canonical SMILES for (4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione is [3H]C(=O)CN[C@@H](CC)C(=O)C(C)=O.
What is the InChIKey of (4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione?
The InChIKey is GPCDECURNVHOOJ-AJDSPMCNSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-7(9-4-5-10)8(12)6(2)11/h5,7,9H,3-4H2,1-2H3/t7-/m0/s1/i5T.
What are the key properties of (4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione?
(4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione has a molecular weight of 173.20 g/mol, XLogP of -0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-oxo-2-tritioethyl)amino]hexane-2,3-dione is sourced from PubChem (CID 59734330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).