2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide

C15H26N4O4S — CID 87710521

IUPAC2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide
SMILESCCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)Cc1cnc[nH]1
InChIInChI=1S/C15H26N4O4S/c1-3-5-12(6-4-2)24(22,23)9-15(17,14(16)21)13(20)7-11-8-18-10-19-11/h8,10,12H,3-7,9,17H2,1-2H3,(H2,16,21)(H,18,19)
InChIKeyOBIIKCAIYHLFPS-UHFFFAOYSA-N
MW358.46 g/mol
LogP0.09
Rot. Bonds11

About 2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide

2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide (PubChem CID 87710521) has the molecular formula C15H26N4O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide.

Molecular Properties

Compound Name2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide
PubChem CID87710521
Molecular FormulaC15H26N4O4S
Molecular Weight358.46 g/mol
Exact Mass358.17
IUPAC Name2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide
SMILESCCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)Cc1cnc[nH]1
InChIInChI=1S/C15H26N4O4S/c1-3-5-12(6-4-2)24(22,23)9-15(17,14(16)21)13(20)7-11-8-18-10-19-11/h8,10,12H,3-7,9,17H2,1-2H3,(H2,16,21)(H,18,19)
InChIKeyOBIIKCAIYHLFPS-UHFFFAOYSA-N
XLogP0.09
TPSA149.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-cyclopropyl-2-(heptan-4-ylsulfonylmethyl)-3-oxobutanamide;hydrochloride
CID 87710810
1-(1H-imidazol-5-yl)-3-methylbutan-2-one
CID 59668993
2-(1H-imidazol-5-yl)acetamide;hydrochloride
CID 67500696
3-hydroxy-1-(1H-imidazol-5-yl)butan-2-one
CID 90739288
(2S)-2-amino-1-(1H-imidazol-5-yl)-4-propylheptan-3-one
CID 135230876
1-(1H-imidazol-5-yl)pentan-2-amine
CID 84752942
4-(1H-imidazol-5-yl)-2-methylbutanoyl iodide
CID 149087090
(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride
CID 90679615
[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
CID 7015307
(2S)-2-amino-1-(1H-imidazol-5-yl)hexan-3-ol
CID 163419195
ethyl 2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62761601
octyl 2-(1H-imidazol-5-yl)acetate
CID 25133039

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide?
The IUPAC name of 2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide (CID 87710521) is 2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide.
What is the SMILES notation for 2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide?
The canonical SMILES for 2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide is CCCC(CCC)S(=O)(=O)CC(N)(C(N)=O)C(=O)Cc1cnc[nH]1.
What is the InChIKey of 2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide?
The InChIKey is OBIIKCAIYHLFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O4S/c1-3-5-12(6-4-2)24(22,23)9-15(17,14(16)21)13(20)7-11-8-18-10-19-11/h8,10,12H,3-7,9,17H2,1-2H3,(H2,16,21)(H,18,19).
What are the key properties of 2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide?
2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide has a molecular weight of 358.46 g/mol, XLogP of 0.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(heptan-4-ylsulfonylmethyl)-4-(1H-imidazol-5-yl)-3-oxobutanamide is sourced from PubChem (CID 87710521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).